Lauryl methacrylate

Details

• Internal ID: a23c54b1-cee3-482d-9016-df43eed3b405
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: dodecyl 2-methylprop-2-enoate
• SMILES (Canonical): CCCCCCCCCCCCOC(=O)C(=C)C
• SMILES (Isomeric): CCCCCCCCCCCCOC(=O)C(=C)C
• InChI: InChI=1S/C16H30O2/c1-4-5-6-7-8-9-10-11-12-13-14-18-16(17)15(2)3/h2,4-14H2,1,3H3
• InChI Key: GMSCBRSQMRDRCD-UHFFFAOYSA-N
• Popularity: 503 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₃₀O₂
• Molecular Weight: 254.41 g/mol
• Exact Mass: 254.224580195 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 7.20
• Atomic LogP (AlogP): 5.03
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

• 142-90-5
• LAURYL METHACRYLATE
• Dodecyl 2-methylacrylate
• Metazene
• N-Dodecyl methacrylate
• 2-Propenoic acid, 2-methyl-, dodecyl ester
• Dodecyl 2-methyl-2-propenoate
• dodecyl 2-methylprop-2-enoate
• Sipomer LMA
• LAMA
• Ageflex FM 246
• Methacrylic acid, lauryl ester
• GE 410 (methacrylate)
• Methacrylic acid, dodecyl ester
• Caswell No. 521
• Dodecyl-2-methylacrylate
• Laurylester kyseliny methakrylove
• NSC 5188
• SR 313
• Acrylic acid, 2-methyl-, dodecyl ester
• HSDB 5417
• Laurylmethacrylate
• EINECS 205-570-6
• GE 410
• EPA Pesticide Chemical Code 053101
• UNII-B6L83074BZ
• BRN 1708160
• n-Lauryl methacrylate
• AI3-08765
• B6L83074BZ
• NSC-5188
• Laurylester kyseliny methakrylove [Czech]
• 2-Methyl-2-propenoic acid, dodecyl ester
• Methacrylic Acid Dodecyl Ester
• DTXSID4027103
• EC 205-570-6
• C16H30O2
• Dodecyl methacrylate (stabilized with MEHQ)
• DTXCID107103
• CAS-142-90-5
• LMA
• Ageflex FM-12
• 1-Dodecyl methacrylate
• methacrylic acid dodecyl
• DDM (CHRIS Code)
• 1-Dodecanol methacrylate
• ? Dodecyl 2-methylacrylate
• Dodecyl 2-methylacrylate #
• SCHEMBL14995
• WLN: 12OVYU1
• Methacrylic Acid Lauryl Ester
• EPA pesticide code 053101
• CHEMBL1903701
• NSC5188
• LAURYL METHACRYLATE [INCI]
• Tox21_201903
• Tox21_303316
• MFCD00008972
• N-DODECYL METHACRYLATE [HSDB]
• AKOS015903634
• CS-W012588
• Methyl-2-propenoic acid, dodecyl ester
• USEPA/OPP Pesticide Code: 053101
• 2-methyl-2-propenoic acid dodecyl ester
• Lauryl methacrylate(5cp(25 degrees c))
• NCGC00164408-01
• NCGC00164408-02
• NCGC00257059-01
• NCGC00259452-01
• 170292-57-6
• AS-76599
• LS-89922
• Propenoic acid, 2-methyl-, dodecyl ester
• Dodecyl ester of 2-methyl-2-propenoic acid
• FT-0625575
• M0083
• Dodecyl Methacrylate, (stabilized with MEHQ)
• Lauryl methacrylate, purum, >=95.0% (GC)
• E75856
• A807982
• J-007716
• Q3395664
• Lauryl methacrylate, contains 500 ppm MEHQ as inhibitor, 96%

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.8633	86.33%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4930	49.30%
OATP2B1 inhibitior	-	0.8482	84.82%
OATP1B1 inhibitior	+	0.9517	95.17%
OATP1B3 inhibitior	+	0.9143	91.43%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.5588	55.88%
P-glycoprotein inhibitior	-	0.9019	90.19%
P-glycoprotein substrate	-	0.9148	91.48%
CYP3A4 substrate	-	0.5735	57.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8489	84.89%
CYP3A4 inhibition	-	0.8411	84.11%
CYP2C9 inhibition	-	0.9238	92.38%
CYP2C19 inhibition	-	0.8787	87.87%
CYP2D6 inhibition	-	0.9209	92.09%
CYP1A2 inhibition	-	0.5694	56.94%
CYP2C8 inhibition	-	0.8725	87.25%
CYP inhibitory promiscuity	-	0.6689	66.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6500	65.00%
Carcinogenicity (trinary)	Non-required	0.5814	58.14%
Eye corrosion	+	0.8334	83.34%
Eye irritation	+	0.9628	96.28%
Skin irritation	-	0.5248	52.48%
Skin corrosion	-	0.9936	99.36%
Ames mutagenesis	-	1.0000	100.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4902	49.02%
Micronuclear	-	1.0000	100.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5162	51.62%
Respiratory toxicity	-	0.9222	92.22%
Reproductive toxicity	-	1.0000	100.00%
Mitochondrial toxicity	-	0.9625	96.25%
Nephrotoxicity	+	0.7505	75.05%
Acute Oral Toxicity (c)	III	0.5513	55.13%
Estrogen receptor binding	-	0.8356	83.56%
Androgen receptor binding	-	0.8411	84.11%
Thyroid receptor binding	-	0.5559	55.59%
Glucocorticoid receptor binding	-	0.8665	86.65%
Aromatase binding	-	0.8496	84.96%
PPAR gamma	-	0.6629	66.29%
Honey bee toxicity	-	0.9731	97.31%
Biodegradation	+	0.9500	95.00%
Crustacea aquatic toxicity	+	0.6752	67.52%
Fish aquatic toxicity	+	0.9932	99.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.13%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.90%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.52%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	90.34%	83.82%
CHEMBL2885	P07451	Carbonic anhydrase III	88.53%	87.45%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.32%	85.94%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.81%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.89%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.03%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.75%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.71%	92.08%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.73%	94.33%
CHEMBL255	P29275	Adenosine A2b receptor	81.63%	98.59%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.20%	100.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	81.05%	91.81%

Plants that contains it

• Litchi chinensis
• Syzygium aromaticum

Cross-Links

• PubChem: 8906
• NPASS: NPC223675