(9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C18H29O2- — CID 5461005

IUPAC(9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-
InChIKeyDTOSIQBPPRVQHS-PDBXOOCHSA-M
MW277.43 g/mol
LogP4.33
Rot. Bonds13

About (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

(9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 5461005) has the molecular formula C18H29O2- and a molecular weight of 277.43 g/mol. Its IUPAC name is (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID5461005
Molecular FormulaC18H29O2-
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name(9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-
InChIKeyDTOSIQBPPRVQHS-PDBXOOCHSA-M
XLogP4.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.33
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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate 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 (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 5461005) is (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is DTOSIQBPPRVQHS-PDBXOOCHSA-M. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20)/p-1/b4-3-,7-6-,10-9-.
What are the key properties of (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
(9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 277.43 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 5461005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).