potassium (Z,12R)-12-hydroxyoctadec-9-enoate

C18H33KO3 — CID 23716429

IUPACpotassium (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[K+]
InChIInChI=1S/C18H34O3.K/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);/q;+1/p-1/b12-9-;/t17-;/m1./s1
InChIKeyVAKMIIPDYZXBEV-DPMBMXLASA-M
MW336.56 g/mol
LogP0.75
Rot. Bonds15

About potassium (Z,12R)-12-hydroxyoctadec-9-enoate

potassium (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 23716429) has the molecular formula C18H33KO3 and a molecular weight of 336.56 g/mol. Its IUPAC name is potassium (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namepotassium (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID23716429
Molecular FormulaC18H33KO3
Molecular Weight336.56 g/mol
Exact Mass336.21
IUPAC Namepotassium (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[K+]
InChIInChI=1S/C18H34O3.K/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);/q;+1/p-1/b12-9-;/t17-;/m1./s1
InChIKeyVAKMIIPDYZXBEV-DPMBMXLASA-M
XLogP0.75
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.56
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 potassium (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of potassium (Z,12R)-12-hydroxyoctadec-9-enoate (CID 23716429) is potassium (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for potassium (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for potassium (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[K+].
What is the InChIKey of potassium (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is VAKMIIPDYZXBEV-DPMBMXLASA-M. The full InChI is InChI=1S/C18H34O3.K/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);/q;+1/p-1/b12-9-;/t17-;/m1./s1.
What are the key properties of potassium (Z,12R)-12-hydroxyoctadec-9-enoate?
potassium (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 336.56 g/mol, XLogP of 0.75, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 23716429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).