sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid

C18H34NaO6P — CID 175132499

IUPACsodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C18H32O2.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);;(H3,1,2,3,4)/q;+1;/p-1/b7-6-,10-9-;;
InChIKeyUNJPCCIMVOMRMG-JFHYDWJLSA-M
MW400.43 g/mol
LogP0.63
Rot. Bonds14

About sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid

sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid (PubChem CID 175132499) has the molecular formula C18H34NaO6P and a molecular weight of 400.43 g/mol. Its IUPAC name is sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid.

Molecular Properties

Compound Namesodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid
PubChem CID175132499
Molecular FormulaC18H34NaO6P
Molecular Weight400.43 g/mol
Exact Mass400.20
IUPAC Namesodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].O=P(O)(O)O.[Na+]
InChIInChI=1S/C18H32O2.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);;(H3,1,2,3,4)/q;+1;/p-1/b7-6-,10-9-;;
InChIKeyUNJPCCIMVOMRMG-JFHYDWJLSA-M
XLogP0.63
TPSA117.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

sodium icosa-11,14-dienoate
CID 155896893
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
CID 122706867
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
bis((9Z,12Z)-octadeca-9,12-dienoate);oxygen(2-);titanium(4+)
CID 159769505
azanium (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 162516291
sodium;cobalt(2+);octadecanoate;octadec-9-enoate;tetradecanoate
CID 173324168
(5Z,11Z,14Z)-icosa-5,11,14-trienoate
CID 40575468

Frequently Asked Questions

What is the IUPAC name of sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid?
The IUPAC name of sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid (CID 175132499) is sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid.
What is the SMILES notation for sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid?
The canonical SMILES for sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid is CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-].O=P(O)(O)O.[Na+].
What is the InChIKey of sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid?
The InChIKey is UNJPCCIMVOMRMG-JFHYDWJLSA-M. The full InChI is InChI=1S/C18H32O2.Na.H3O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;1-5(2,3)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);;(H3,1,2,3,4)/q;+1;/p-1/b7-6-,10-9-;;.
What are the key properties of sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid?
sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid has a molecular weight of 400.43 g/mol, XLogP of 0.63, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(9Z,12Z)-octadeca-9,12-dienoate;phosphoric acid is sourced from PubChem (CID 175132499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).