12-hydroxyoctadec-9-enoic acid

C18H34O3 — CID 8839

IUPAC12-hydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)
InChIKeyWBHHMMIMDMUBKC-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.08
Rot. Bonds15

About 12-hydroxyoctadec-9-enoic acid

12-hydroxyoctadec-9-enoic acid (PubChem CID 8839) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 12-hydroxyoctadec-9-enoic acid.

Molecular Properties

Compound Name12-hydroxyoctadec-9-enoic acid
PubChem CID8839
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name12-hydroxyoctadec-9-enoic acid
SMILESCCCCCCC(O)CC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)
InChIKeyWBHHMMIMDMUBKC-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 12-hydroxyoctadec-9-enoic acid?
The IUPAC name of 12-hydroxyoctadec-9-enoic acid (CID 8839) is 12-hydroxyoctadec-9-enoic acid.
What is the SMILES notation for 12-hydroxyoctadec-9-enoic acid?
The canonical SMILES for 12-hydroxyoctadec-9-enoic acid is CCCCCCC(O)CC=CCCCCCCCC(=O)O.
What is the InChIKey of 12-hydroxyoctadec-9-enoic acid?
The InChIKey is WBHHMMIMDMUBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21).
What are the key properties of 12-hydroxyoctadec-9-enoic acid?
12-hydroxyoctadec-9-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 12-hydroxyoctadec-9-enoic acid is sourced from PubChem (CID 8839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).