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

C18H33NaO3 — CID 23687338

IUPACsodium (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O3.Na/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
InChIKeyIJRHDFLHUATAOS-DPMBMXLASA-M
MW320.45 g/mol
LogP0.75
Rot. Bonds15

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

sodium (Z,12R)-12-hydroxyoctadec-9-enoate (PubChem CID 23687338) has the molecular formula C18H33NaO3 and a molecular weight of 320.45 g/mol. Its IUPAC name is sodium (Z,12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Namesodium (Z,12R)-12-hydroxyoctadec-9-enoate
PubChem CID23687338
Molecular FormulaC18H33NaO3
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Namesodium (Z,12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O3.Na/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
InChIKeyIJRHDFLHUATAOS-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 ≤ 500320.45
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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Related Compounds

strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
potassium;(Z,12R)-12-hydroxyoctadec-9-enoate;hydrochloride
CID 140621012
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
copper;sodium;(Z,12R)-12-hydroxyoctadec-9-enoate;bis(octadecanoate);octadecanoic acid
CID 173324209
(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(E,10S)-henicos-7-en-10-ol
CID 14607531
(Z)-pentadec-8-en-6-ol
CID 10398809

Frequently Asked Questions

What is the IUPAC name of sodium (Z,12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of sodium (Z,12R)-12-hydroxyoctadec-9-enoate (CID 23687338) is sodium (Z,12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for sodium (Z,12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for sodium (Z,12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium (Z,12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is IJRHDFLHUATAOS-DPMBMXLASA-M. The full InChI is InChI=1S/C18H34O3.Na/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 sodium (Z,12R)-12-hydroxyoctadec-9-enoate?
sodium (Z,12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 320.45 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 sodium (Z,12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 23687338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).