cadmium;bis((E)-octadec-9-enoic acid)

C36H68CdO4 — CID 156767873

IUPACcadmium;bis((E)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.[Cd]
InChIInChI=1S/2C18H34O2.Cd/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);/b2*10-9+;
InChIKeyWNFHMNVXOOYMFL-JGMJEEPBSA-N
MW677.35 g/mol
LogP12.21
Rot. Bonds30

About cadmium;bis((E)-octadec-9-enoic acid)

cadmium;bis((E)-octadec-9-enoic acid) (PubChem CID 156767873) has the molecular formula C36H68CdO4 and a molecular weight of 677.35 g/mol. Its IUPAC name is cadmium;bis((E)-octadec-9-enoic acid).

Molecular Properties

Compound Namecadmium;bis((E)-octadec-9-enoic acid)
PubChem CID156767873
Molecular FormulaC36H68CdO4
Molecular Weight677.35 g/mol
Exact Mass678.42
IUPAC Namecadmium;bis((E)-octadec-9-enoic acid)
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.[Cd]
InChIInChI=1S/2C18H34O2.Cd/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);/b2*10-9+;
InChIKeyWNFHMNVXOOYMFL-JGMJEEPBSA-N
XLogP12.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.35
LogP ≤ 512.21
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'}

Analyze cadmium;bis((E)-octadec-9-enoic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of cadmium;bis((E)-octadec-9-enoic acid)?
The IUPAC name of cadmium;bis((E)-octadec-9-enoic acid) (CID 156767873) is cadmium;bis((E)-octadec-9-enoic acid).
What is the SMILES notation for cadmium;bis((E)-octadec-9-enoic acid)?
The canonical SMILES for cadmium;bis((E)-octadec-9-enoic acid) is CCCCCCCC/C=C/CCCCCCCC(=O)O.CCCCCCCC/C=C/CCCCCCCC(=O)O.[Cd].
What is the InChIKey of cadmium;bis((E)-octadec-9-enoic acid)?
The InChIKey is WNFHMNVXOOYMFL-JGMJEEPBSA-N. The full InChI is InChI=1S/2C18H34O2.Cd/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);/b2*10-9+;.
What are the key properties of cadmium;bis((E)-octadec-9-enoic acid)?
cadmium;bis((E)-octadec-9-enoic acid) has a molecular weight of 677.35 g/mol, XLogP of 12.21, 30 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;bis((E)-octadec-9-enoic acid) is sourced from PubChem (CID 156767873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).