methyl 12-ethenyl-13-methyltetradec-13-enoate

C18H32O2 — CID 134916394

IUPACmethyl 12-ethenyl-13-methyltetradec-13-enoate
SMILESC=CC(CCCCCCCCCCC(=O)OC)C(=C)C
InChIInChI=1S/C18H32O2/c1-5-17(16(2)3)14-12-10-8-6-7-9-11-13-15-18(19)20-4/h5,17H,1-2,6-15H2,3-4H3
InChIKeyPWHGVOXWIXTDLJ-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.44
Rot. Bonds13

About methyl 12-ethenyl-13-methyltetradec-13-enoate

methyl 12-ethenyl-13-methyltetradec-13-enoate (PubChem CID 134916394) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is methyl 12-ethenyl-13-methyltetradec-13-enoate.

Molecular Properties

Compound Namemethyl 12-ethenyl-13-methyltetradec-13-enoate
PubChem CID134916394
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Namemethyl 12-ethenyl-13-methyltetradec-13-enoate
SMILESC=CC(CCCCCCCCCCC(=O)OC)C(=C)C
InChIInChI=1S/C18H32O2/c1-5-17(16(2)3)14-12-10-8-6-7-9-11-13-15-18(19)20-4/h5,17H,1-2,6-15H2,3-4H3
InChIKeyPWHGVOXWIXTDLJ-UHFFFAOYSA-N
XLogP5.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 12-ethenyl-13-methyltetradec-13-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 12-ethenyl-13-methyltetradec-13-enoate?
The IUPAC name of methyl 12-ethenyl-13-methyltetradec-13-enoate (CID 134916394) is methyl 12-ethenyl-13-methyltetradec-13-enoate.
What is the SMILES notation for methyl 12-ethenyl-13-methyltetradec-13-enoate?
The canonical SMILES for methyl 12-ethenyl-13-methyltetradec-13-enoate is C=CC(CCCCCCCCCCC(=O)OC)C(=C)C.
What is the InChIKey of methyl 12-ethenyl-13-methyltetradec-13-enoate?
The InChIKey is PWHGVOXWIXTDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O2/c1-5-17(16(2)3)14-12-10-8-6-7-9-11-13-15-18(19)20-4/h5,17H,1-2,6-15H2,3-4H3.
What are the key properties of methyl 12-ethenyl-13-methyltetradec-13-enoate?
methyl 12-ethenyl-13-methyltetradec-13-enoate has a molecular weight of 280.45 g/mol, XLogP of 5.44, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-ethenyl-13-methyltetradec-13-enoate is sourced from PubChem (CID 134916394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).