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

C18H29NaO2 — CID 23676667

IUPACsodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H30O2.Na/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);/q;+1/p-1/b4-3-,7-6-,10-9-;
InChIKeyUNZSHUCNBUBSGW-IFNWOZJISA-M
MW300.42 g/mol
LogP1.33
Rot. Bonds13

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

sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 23676667) has the molecular formula C18H29NaO2 and a molecular weight of 300.42 g/mol. Its IUPAC name is sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

Compound Namesodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
PubChem CID23676667
Molecular FormulaC18H29NaO2
Molecular Weight300.42 g/mol
Exact Mass300.21
IUPAC Namesodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
SMILESCC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H30O2.Na/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);/q;+1/p-1/b4-3-,7-6-,10-9-;
InChIKeyUNZSHUCNBUBSGW-IFNWOZJISA-M
XLogP1.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 51.33
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'}

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Related Compounds

(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
sodium (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 71480316
cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
CID 22645987
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
sodium icosa-11,14-dienoate
CID 155896893
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
CID 122706867

Frequently Asked Questions

What is the IUPAC name of sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The IUPAC name of sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 23676667) is sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.
What is the SMILES notation for sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The canonical SMILES for sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
The InChIKey is UNZSHUCNBUBSGW-IFNWOZJISA-M. The full InChI is InChI=1S/C18H30O2.Na/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);/q;+1/p-1/b4-3-,7-6-,10-9-;.
What are the key properties of sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 300.42 g/mol, XLogP of 1.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 23676667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).