(9Z,12Z)-octadeca-9,12-dienoate

C18H31O2- — CID 5460332

IUPAC(9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-
InChIKeyOYHQOLUKZRVURQ-HZJYTTRNSA-M
MW279.44 g/mol
LogP4.55
Rot. Bonds14

About (9Z,12Z)-octadeca-9,12-dienoate

(9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5460332) has the molecular formula C18H31O2- and a molecular weight of 279.44 g/mol. Its IUPAC name is (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5460332
Molecular FormulaC18H31O2-
Molecular Weight279.44 g/mol
Exact Mass279.23
IUPAC Name(9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-
InChIKeyOYHQOLUKZRVURQ-HZJYTTRNSA-M
XLogP4.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.44
LogP ≤ 54.55
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'}

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Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (9Z,12Z)-octadeca-9,12-dienoate (CID 5460332) is (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].
What is the InChIKey of (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is OYHQOLUKZRVURQ-HZJYTTRNSA-M. The full InChI is InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/p-1/b7-6-,10-9-.
What are the key properties of (9Z,12Z)-octadeca-9,12-dienoate?
(9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 279.44 g/mol, XLogP of 4.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5460332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).