(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid

C18H32O4 — CID 5460412

IUPAC(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1
InChIKeyNMONGVDUESEHOK-MPOZZNMKSA-N
MW312.45 g/mol
LogP3.83
Rot. Bonds14

About (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid

(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid (PubChem CID 5460412) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid.

Molecular Properties

Compound Name(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid
PubChem CID5460412
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Name(7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid
SMILESCCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)O
InChIInChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1
InChIKeyNMONGVDUESEHOK-MPOZZNMKSA-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 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid?
The IUPAC name of (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid (CID 5460412) is (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid.
What is the SMILES notation for (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid?
The canonical SMILES for (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid is CCCCC/C=C\C/C=C\[C@H](O)[C@@H](O)CCCCCC(=O)O.
What is the InChIKey of (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid?
The InChIKey is NMONGVDUESEHOK-MPOZZNMKSA-N. The full InChI is InChI=1S/C18H32O4/c1-2-3-4-5-6-7-8-10-13-16(19)17(20)14-11-9-12-15-18(21)22/h6-7,10,13,16-17,19-20H,2-5,8-9,11-12,14-15H2,1H3,(H,21,22)/b7-6-,13-10-/t16-,17-/m0/s1.
What are the key properties of (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid?
(7S,8S,9Z,12Z)-7,8-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 (7S,8S,9Z,12Z)-7,8-dihydroxyoctadeca-9,12-dienoic acid is sourced from PubChem (CID 5460412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).