zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)

C36H66O6Zn — CID 6437808

IUPACzinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1
InChIKeyGAWWVVGZMLGEIW-GNNYBVKZSA-L
MW660.31 g/mol
LogP7.49
Rot. Bonds30

About zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)

zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate) (PubChem CID 6437808) has the molecular formula C36H66O6Zn and a molecular weight of 660.31 g/mol. Its IUPAC name is zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate).

Molecular Properties

Compound Namezinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)
PubChem CID6437808
Molecular FormulaC36H66O6Zn
Molecular Weight660.31 g/mol
Exact Mass658.42
IUPAC Namezinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1
InChIKeyGAWWVVGZMLGEIW-GNNYBVKZSA-L
XLogP7.49
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.31
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
The IUPAC name of zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate) (CID 6437808) is zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate).
What is the SMILES notation for zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
The canonical SMILES for zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate) is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
The InChIKey is GAWWVVGZMLGEIW-GNNYBVKZSA-L. The full InChI is InChI=1S/2C18H34O3.Zn/c2*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h2*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;+2/p-2/b2*12-9-;/t2*17-;/m11./s1.
What are the key properties of zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate)?
zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate) has a molecular weight of 660.31 g/mol, XLogP of 7.49, 30 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((Z,12R)-12-hydroxyoctadec-9-enoate) is sourced from PubChem (CID 6437808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).