methyl (E)-15-cyano-12-methylidenepentadec-9-enoate

C18H29NO2 — CID 11098291

IUPACmethyl (E)-15-cyano-12-methylidenepentadec-9-enoate
SMILESC=C(C/C=C/CCCCCCCC(=O)OC)CCCC#N
InChIInChI=1S/C18H29NO2/c1-17(14-11-12-16-19)13-9-7-5-3-4-6-8-10-15-18(20)21-2/h7,9H,1,3-6,8,10-15H2,2H3/b9-7+
InChIKeyHLSXMRVWAJULRT-VQHVLOKHSA-N
MW291.44 g/mol
LogP5.09
Rot. Bonds13

About methyl (E)-15-cyano-12-methylidenepentadec-9-enoate

methyl (E)-15-cyano-12-methylidenepentadec-9-enoate (PubChem CID 11098291) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is methyl (E)-15-cyano-12-methylidenepentadec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-15-cyano-12-methylidenepentadec-9-enoate
PubChem CID11098291
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Namemethyl (E)-15-cyano-12-methylidenepentadec-9-enoate
SMILESC=C(C/C=C/CCCCCCCC(=O)OC)CCCC#N
InChIInChI=1S/C18H29NO2/c1-17(14-11-12-16-19)13-9-7-5-3-4-6-8-10-15-18(20)21-2/h7,9H,1,3-6,8,10-15H2,2H3/b9-7+
InChIKeyHLSXMRVWAJULRT-VQHVLOKHSA-N
XLogP5.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (E)-15-cyano-12-methylidenepentadec-9-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-15-cyano-12-methylidenepentadec-9-enoate?
The IUPAC name of methyl (E)-15-cyano-12-methylidenepentadec-9-enoate (CID 11098291) is methyl (E)-15-cyano-12-methylidenepentadec-9-enoate.
What is the SMILES notation for methyl (E)-15-cyano-12-methylidenepentadec-9-enoate?
The canonical SMILES for methyl (E)-15-cyano-12-methylidenepentadec-9-enoate is C=C(C/C=C/CCCCCCCC(=O)OC)CCCC#N.
What is the InChIKey of methyl (E)-15-cyano-12-methylidenepentadec-9-enoate?
The InChIKey is HLSXMRVWAJULRT-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H29NO2/c1-17(14-11-12-16-19)13-9-7-5-3-4-6-8-10-15-18(20)21-2/h7,9H,1,3-6,8,10-15H2,2H3/b9-7+.
What are the key properties of methyl (E)-15-cyano-12-methylidenepentadec-9-enoate?
methyl (E)-15-cyano-12-methylidenepentadec-9-enoate has a molecular weight of 291.44 g/mol, XLogP of 5.09, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-15-cyano-12-methylidenepentadec-9-enoate is sourced from PubChem (CID 11098291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).