Methyl undec-10-enoate

Details

• Internal ID: 29ff2095-a3a7-4056-8b8d-6018b3247187
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters
• IUPAC Name: methyl undec-10-enoate
• SMILES (Canonical): COC(=O)CCCCCCCCC=C
• SMILES (Isomeric): COC(=O)CCCCCCCCC=C
• InChI: InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h3H,1,4-11H2,2H3
• InChI Key: KISVAASFGZJBCY-UHFFFAOYSA-N
• Popularity: 187 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₂
• Molecular Weight: 198.30 g/mol
• Exact Mass: 198.161979940 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20

Synonyms

• 111-81-9
• METHYL 10-UNDECENOATE
• Methyl undecenate
• 10-Undecenoic acid, methyl ester
• Methyl undecenoate
• Methyl 10-undecenate
• 10-Undecenoic acid methyl ester
• Undecenoic acid, methyl ester
• Undecylenic acid methyl ester
• Undecylenic acid, methyl ester
• NSC 1273
• UNII-RWN4DY6S6T
• RWN4DY6S6T
• DTXSID5046566
• CHEBI:87493
• undec-10-enoic acid methyl ester
• 10-Hendecenoic acid, methyl ester
• NSC-1273
• EINECS 203-910-8
• Methyl ester of 10-Undecenoic acid
• MFCD00016689
• NCGC00166231-01
• AI3-00647
• EC 203-910-8
• Methyl 10-undecenoate, 96%
• METHYL10-UNDECENOATE
• methyl 10-undecanoate
• Methyl-10-undecenoate
• Methylundec-10-enoate
• methyl 10-undecylenate
• Methyl undec-10-enylate
• 10-Undecenoic acid methyl
• SCHEMBL196188
• MASKOD MNS 01-10
• methyl undec - 10 - enoate
• CHEMBL1591973
• DTXCID3026566
• FEMA NO. 4253
• 10-undecylenic acid methyl ester
• NSC1273
• UNDEC-10-ENOATE, METHYL
• METHYL UNDECYLENATE [INCI]
• METHYL UNDECENOATE [WHO-DD]
• Tox21_112360
• BBL027820
• LMFA07010937
• STK801278
• AKOS015904011
• METHYL 10-UNDECENOATE [FHFI]
• HY-W068214
• Methyl 10-undecenoate, ~99% (TLC)
• 10-HENDECENOIC ACID METHYL ESTER
• NCGC00166231-02
• CAS-111-81-9
• VS-08597
• UNDECYLENIC ACID METHYL ESTER [MI]
• CS-0068709
• FT-0607201
• U0036
• E75861
• A894687
• W-204758
• Q27159670
• Methyl 10-Undecenoate(10-Undecenoic Acid Methyl Ester)
• 2-([(4-CHLOROPHENYL)SULFONYL]AMINO)-3-PHENYLPROPANOICACID

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1293235	P02545	Prelamin-A/C	1258.9 nM	Potency	via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.80%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.67%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.93%	94.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.49%	89.34%
CHEMBL2581	P07339	Cathepsin D	84.81%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.88%	96.95%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	82.21%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	81.74%	91.19%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.40%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.71%	91.07%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.17%	96.00%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	80.16%	91.67%
CHEMBL1829	O15379	Histone deacetylase 3	80.02%	95.00%

Plants that contains it

• Achillea millefolium
• Humulus lupulus
• Vitis vinifera

Cross-Links

• PubChem: 8138
• NPASS: NPC216130
• ChEMBL: CHEMBL1591973
• LOTUS: LTS0013981
• wikiData: Q27159670