(Z,9S)-9-hydroxyoctadec-12-enoic acid

C18H34O3 — CID 131839803

IUPAC(Z,9S)-9-hydroxyoctadec-12-enoic acid
SMILESCCCCC/C=C\CC[C@@H](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)/b8-6-/t17-/m1/s1
InChIKeyBNZYDQIAPCVNAT-BQLWYNFJSA-N
MW298.47 g/mol
LogP5.08
Rot. Bonds15

About (Z,9S)-9-hydroxyoctadec-12-enoic acid

(Z,9S)-9-hydroxyoctadec-12-enoic acid (PubChem CID 131839803) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is (Z,9S)-9-hydroxyoctadec-12-enoic acid.

Molecular Properties

Compound Name(Z,9S)-9-hydroxyoctadec-12-enoic acid
PubChem CID131839803
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name(Z,9S)-9-hydroxyoctadec-12-enoic acid
SMILESCCCCC/C=C\CC[C@@H](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)/b8-6-/t17-/m1/s1
InChIKeyBNZYDQIAPCVNAT-BQLWYNFJSA-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 (Z,9S)-9-hydroxyoctadec-12-enoic acid?
The IUPAC name of (Z,9S)-9-hydroxyoctadec-12-enoic acid (CID 131839803) is (Z,9S)-9-hydroxyoctadec-12-enoic acid.
What is the SMILES notation for (Z,9S)-9-hydroxyoctadec-12-enoic acid?
The canonical SMILES for (Z,9S)-9-hydroxyoctadec-12-enoic acid is CCCCC/C=C\CC[C@@H](O)CCCCCCCC(=O)O.
What is the InChIKey of (Z,9S)-9-hydroxyoctadec-12-enoic acid?
The InChIKey is BNZYDQIAPCVNAT-BQLWYNFJSA-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)/b8-6-/t17-/m1/s1.
What are the key properties of (Z,9S)-9-hydroxyoctadec-12-enoic acid?
(Z,9S)-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 (Z,9S)-9-hydroxyoctadec-12-enoic acid is sourced from PubChem (CID 131839803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).