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

C18H31NaO2 — CID 23676150

IUPACsodium (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H32O2.Na/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);/q;+1/p-1/b7-6-,10-9-;
InChIKeyWYPBVHPKMJYUEO-NBTZWHCOSA-M
MW302.43 g/mol
LogP1.55
Rot. Bonds14

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

sodium (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 23676150) has the molecular formula C18H31NaO2 and a molecular weight of 302.43 g/mol. Its IUPAC name is sodium (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Namesodium (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID23676150
Molecular FormulaC18H31NaO2
Molecular Weight302.43 g/mol
Exact Mass302.22
IUPAC Namesodium (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H32O2.Na/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);/q;+1/p-1/b7-6-,10-9-;
InChIKeyWYPBVHPKMJYUEO-NBTZWHCOSA-M
XLogP1.55
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 51.55
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 sodium (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of sodium (9Z,12Z)-octadeca-9,12-dienoate (CID 23676150) is sodium (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for sodium (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for sodium (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is WYPBVHPKMJYUEO-NBTZWHCOSA-M. The full InChI is InChI=1S/C18H32O2.Na/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);/q;+1/p-1/b7-6-,10-9-;.
What are the key properties of sodium (9Z,12Z)-octadeca-9,12-dienoate?
sodium (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 302.43 g/mol, XLogP of 1.55, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 23676150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).