(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid

C18H32O4 — CID 51659266

IUPAC(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
SMILESCC[C@@H](O)[C@@H](O)C/C=C/C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10+/t16-,17+/m1/s1
InChIKeyLKLLJYJTYPVCID-HGPZTKBUSA-N
MW312.45 g/mol
LogP3.83
Rot. Bonds14

About (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid

(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid (PubChem CID 51659266) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
PubChem CID51659266
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid
SMILESCC[C@@H](O)[C@@H](O)C/C=C/C/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10+/t16-,17+/m1/s1
InChIKeyLKLLJYJTYPVCID-HGPZTKBUSA-N
XLogP3.83
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 ≤ 53.83
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'}

Analyze (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid with MolForge

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Related Compounds

(7Z,10Z,16Z)-13,14-dihydroxydocosa-7,10,16-trienoic acid
CID 171042985
(4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-dihydroxydocosa-4,7,10,13,16-pentaenoic acid
CID 35026900
(5Z,11Z,14Z)-8,9-dihydroxyicosa-5,11,14-trienoic acid
CID 5283144
(10Z,13Z,15R,16S)-15,16-dihydroxyoctadeca-10,13-dienoic acid
CID 93233212
(5R,6R,8Z,11Z,14Z)-5,6-dihydroxyicosa-8,11,14-trienoic acid
CID 25320586
(7Z,10Z,13Z)-16-methylheptadeca-7,10,13-trienoic acid
CID 168749468
(Z)-12,13-dihydroxyoctadec-9-enoic acid
CID 10236635
(9Z,12Z)-henicosa-9,12-dienedioic acid
CID 88967017
(Z,17R,18R)-17,18-dihydroxyicos-5-enoic acid
CID 131704448
(5Z,8Z,11Z)-14,15-dihydroxyicosa-5,8,11-trienoic acid
CID 5283147
(12Z,15Z)-octadeca-12,15-dienoic acid
CID 5312453
(10Z,13Z,16Z,19Z,22Z,25Z)-octacosa-10,13,16,19,22,25-hexaenoic acid
CID 52921814

Frequently Asked Questions

What is the IUPAC name of (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid?
The IUPAC name of (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid (CID 51659266) is (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid.
What is the SMILES notation for (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid?
The canonical SMILES for (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid is CC[C@@H](O)[C@@H](O)C/C=C/C/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid?
The InChIKey is LKLLJYJTYPVCID-HGPZTKBUSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-16(19)17(20)14-12-10-8-6-4-3-5-7-9-11-13-15-18(21)22/h4,6,10,12,16-17,19-20H,2-3,5,7-9,11,13-15H2,1H3,(H,21,22)/b6-4-,12-10+/t16-,17+/m1/s1.
What are the key properties of (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid?
(9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid has a molecular weight of 312.45 g/mol, XLogP of 3.83, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12E,15S,16R)-15,16-dihydroxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 51659266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).