3-Methyl-3-butenyl acetate

Details

• Internal ID: f5b38f2f-496b-4191-b25e-854db8cf549f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 3-methylbut-3-enyl acetate
• SMILES (Canonical): CC(=C)CCOC(=O)C
• SMILES (Isomeric): CC(=C)CCOC(=O)C
• InChI: InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3
• InChI Key: OCUAPVNNQFAQSM-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₂O₂
• Molecular Weight: 128.17 g/mol
• Exact Mass: 128.083729621 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.52
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• 3-methylbut-3-enyl acetate
• 5205-07-2
• 3-Buten-1-ol, 3-methyl-, acetate
• isoprenyl acetate
• 3-Buten-1-ol, 3-methyl-, 1-acetate
• 3-methyl-3-buten-1-yl acetate
• 3-Methyl-3-buten-1-ol, acetate
• Acetic acid, 3-methylbut-3-enyl ester
• 1-Acetoxy-3-methyl-3-butene
• 3-methylbut-3-en-1-yl acetate
• 962IG82H5B
• 5205-02-7
• UNII-962IG82H5B
• SCHEMBL1269971
• FEMA NO. 3991
• ISOPRENYL ACETATE [FHFI]
• DTXSID30863504
• CHEBI:173495
• OCUAPVNNQFAQSM-UHFFFAOYSA-N
• 3-Buten-1-ol,3-methyl-,acetate
• 3-Methyl-3-buten- 1-yl acetate
• EINECS 225-996-6
• AKOS024434217
• 3-METHYL-3-BUTEN-1-OL ACETATE
• EC 225-996-6
• Q27271850

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.7861	78.61%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5524	55.24%
OATP2B1 inhibitior	-	0.8513	85.13%
OATP1B1 inhibitior	+	0.9428	94.28%
OATP1B3 inhibitior	+	0.9040	90.40%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9213	92.13%
P-glycoprotein inhibitior	-	0.9850	98.50%
P-glycoprotein substrate	-	0.9848	98.48%
CYP3A4 substrate	-	0.6203	62.03%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8708	87.08%
CYP3A4 inhibition	-	0.8907	89.07%
CYP2C9 inhibition	-	0.9439	94.39%
CYP2C19 inhibition	-	0.8805	88.05%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.6662	66.62%
CYP2C8 inhibition	-	0.9743	97.43%
CYP inhibitory promiscuity	-	0.8047	80.47%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5800	58.00%
Carcinogenicity (trinary)	Non-required	0.5575	55.75%
Eye corrosion	+	0.9160	91.60%
Eye irritation	+	0.9908	99.08%
Skin irritation	+	0.8296	82.96%
Skin corrosion	-	0.9546	95.46%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8102	81.02%
Micronuclear	-	0.9900	99.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	+	0.7359	73.59%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.9889	98.89%
Mitochondrial toxicity	-	0.8875	88.75%
Nephrotoxicity	+	0.7065	70.65%
Acute Oral Toxicity (c)	IV	0.5745	57.45%
Estrogen receptor binding	-	0.9308	93.08%
Androgen receptor binding	-	0.8598	85.98%
Thyroid receptor binding	-	0.9161	91.61%
Glucocorticoid receptor binding	-	0.9386	93.86%
Aromatase binding	-	0.8479	84.79%
PPAR gamma	-	0.9291	92.91%
Honey bee toxicity	-	0.8670	86.70%
Biodegradation	+	0.9750	97.50%
Crustacea aquatic toxicity	-	0.8300	83.00%
Fish aquatic toxicity	+	0.9336	93.36%

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	93.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.36%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.85%	97.25%

Plants that contains it

• Pandanus tectorius

Cross-Links

• PubChem: 78879
• LOTUS: LTS0036972
• wikiData: Q27271850