(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid

C18H32O4 — CID 140675774

IUPAC(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid
SMILESCC(O)(O)CCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-18(21,22)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h2,4,8,10,21-22H,3,5-7,9,11-16H2,1H3,(H,19,20)/b4-2-,10-8-
InChIKeyRCXNACCIWGDKTK-VBFFHFTGSA-N
MW312.45 g/mol
LogP4.18
Rot. Bonds14

About (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid

(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid (PubChem CID 140675774) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid
PubChem CID140675774
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid
SMILESCC(O)(O)CCC/C=C\C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-18(21,22)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h2,4,8,10,21-22H,3,5-7,9,11-16H2,1H3,(H,19,20)/b4-2-,10-8-
InChIKeyRCXNACCIWGDKTK-VBFFHFTGSA-N
XLogP4.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
octacosa-20,23,26-trienoic acid
CID 169277364
henicosa-13,16,19-trienoic acid
CID 169277363
nonacosa-21,24,27-trienoic acid
CID 169276996
tetradeca-5,8-dienedioic acid
CID 54091580
(8Z,11Z,14Z)-nonadeca-8,11,14-trienoic acid
CID 127257850
(8Z,11Z,14Z,17Z,20Z,23Z,26Z,29Z)-dotriaconta-8,11,14,17,20,23,26,29-octaenoic acid
CID 165203838
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800
triaconta-13,16,19-trienoic acid
CID 169277220
(9Z)-hexadeca-9,12-dienoic acid
CID 87441116
icosa-8,14,17-trienoic acid
CID 54189424

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid (CID 140675774) is (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid is CC(O)(O)CCC/C=C\C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid?
The InChIKey is RCXNACCIWGDKTK-VBFFHFTGSA-N. The full InChI is InChI=1S/C18H32O4/c1-18(21,22)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17(19)20/h2,4,8,10,21-22H,3,5-7,9,11-16H2,1H3,(H,19,20)/b4-2-,10-8-.
What are the key properties of (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid?
(9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid has a molecular weight of 312.45 g/mol, XLogP of 4.18, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-17,17-dihydroxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 140675774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).