methyl (9E,12E)-octadeca-9,12-dienoate

C19H34O2 — CID 5362793

IUPACmethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+
InChIKeyWTTJVINHCBCLGX-ZDVGBALWSA-N
MW294.48 g/mol
LogP5.97
Rot. Bonds14

About methyl (9E,12E)-octadeca-9,12-dienoate

methyl (9E,12E)-octadeca-9,12-dienoate (PubChem CID 5362793) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl (9E,12E)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namemethyl (9E,12E)-octadeca-9,12-dienoate
PubChem CID5362793
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl (9E,12E)-octadeca-9,12-dienoate
SMILESCCCCC/C=C/C/C=C/CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+
InChIKeyWTTJVINHCBCLGX-ZDVGBALWSA-N
XLogP5.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.97
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 (9E,12E)-octadeca-9,12-dienoate 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 (9E,12E)-octadeca-9,12-dienoate?
The IUPAC name of methyl (9E,12E)-octadeca-9,12-dienoate (CID 5362793) is methyl (9E,12E)-octadeca-9,12-dienoate.
What is the SMILES notation for methyl (9E,12E)-octadeca-9,12-dienoate?
The canonical SMILES for methyl (9E,12E)-octadeca-9,12-dienoate is CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC.
What is the InChIKey of methyl (9E,12E)-octadeca-9,12-dienoate?
The InChIKey is WTTJVINHCBCLGX-ZDVGBALWSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h7-8,10-11H,3-6,9,12-18H2,1-2H3/b8-7+,11-10+.
What are the key properties of methyl (9E,12E)-octadeca-9,12-dienoate?
methyl (9E,12E)-octadeca-9,12-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.97, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (9E,12E)-octadeca-9,12-dienoate is sourced from PubChem (CID 5362793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).