9-hydroxyoctadec-12-enoic acid

C18H34O3 — CID 20980881

IUPAC9-hydroxyoctadec-12-enoic acid
SMILESCCCCCC=CCCC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)
InChIKeyBNZYDQIAPCVNAT-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.08
Rot. Bonds15

About 9-hydroxyoctadec-12-enoic acid

9-hydroxyoctadec-12-enoic acid (PubChem CID 20980881) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 9-hydroxyoctadec-12-enoic acid.

Molecular Properties

Compound Name9-hydroxyoctadec-12-enoic acid
PubChem CID20980881
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name9-hydroxyoctadec-12-enoic acid
SMILESCCCCCC=CCCC(O)CCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21)
InChIKeyBNZYDQIAPCVNAT-UHFFFAOYSA-N
XLogP5.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.08
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 9-hydroxyoctadec-12-enoic acid?
The IUPAC name of 9-hydroxyoctadec-12-enoic acid (CID 20980881) is 9-hydroxyoctadec-12-enoic acid.
What is the SMILES notation for 9-hydroxyoctadec-12-enoic acid?
The canonical SMILES for 9-hydroxyoctadec-12-enoic acid is CCCCCC=CCCC(O)CCCCCCCC(=O)O.
What is the InChIKey of 9-hydroxyoctadec-12-enoic acid?
The InChIKey is BNZYDQIAPCVNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,17,19H,2-5,7,9-16H2,1H3,(H,20,21).
What are the key properties of 9-hydroxyoctadec-12-enoic acid?
9-hydroxyoctadec-12-enoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.08, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxyoctadec-12-enoic acid is sourced from PubChem (CID 20980881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).