zinc bis((Z)-octadec-9-enoate)

C36H66O4Zn — CID 6436086

IUPACzinc bis((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;
InChIKeyLPEBYPDZMWMCLZ-CVBJKYQLSA-L
MW628.31 g/mol
LogP9.55
Rot. Bonds30

About zinc bis((Z)-octadec-9-enoate)

zinc bis((Z)-octadec-9-enoate) (PubChem CID 6436086) has the molecular formula C36H66O4Zn and a molecular weight of 628.31 g/mol. Its IUPAC name is zinc bis((Z)-octadec-9-enoate).

Molecular Properties

Compound Namezinc bis((Z)-octadec-9-enoate)
PubChem CID6436086
Molecular FormulaC36H66O4Zn
Molecular Weight628.31 g/mol
Exact Mass626.43
IUPAC Namezinc bis((Z)-octadec-9-enoate)
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;
InChIKeyLPEBYPDZMWMCLZ-CVBJKYQLSA-L
XLogP9.55
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.31
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

CID 445639
CID 445639
CID 5280934
CID 5280934
CID 5280450
CID 5280450
CID 5281116
CID 5281116
CID 637517
CID 637517
CID 445638
CID 445638
CID 5363269
CID 5363269
CID 5497182
CID 5497182
CID 5280581
CID 5280581
CID 5364509
CID 5364509
CID 23665730
CID 23665730
CID 5282457
CID 5282457

Frequently Asked Questions

What is the IUPAC name of zinc bis((Z)-octadec-9-enoate)?
The IUPAC name of zinc bis((Z)-octadec-9-enoate) (CID 6436086) is zinc bis((Z)-octadec-9-enoate).
What is the SMILES notation for zinc bis((Z)-octadec-9-enoate)?
The canonical SMILES for zinc bis((Z)-octadec-9-enoate) is CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis((Z)-octadec-9-enoate)?
The InChIKey is LPEBYPDZMWMCLZ-CVBJKYQLSA-L. The full InChI is InChI=1S/2C18H34O2.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;.
What are the key properties of zinc bis((Z)-octadec-9-enoate)?
zinc bis((Z)-octadec-9-enoate) has a molecular weight of 628.31 g/mol, XLogP of 9.55, 30 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((Z)-octadec-9-enoate) is sourced from PubChem (CID 6436086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).