cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate

C36H66Cd2O3 — CID 174884194

IUPACcadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cd].[Cd]
InChIInChI=1S/C36H66O3.2Cd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20H,3-16,21-34H2,1-2H3;;/b19-17-,20-18-;;
InChIKeyXDKOOOWSIBOFKN-AXMZSLBLSA-N
MW771.74 g/mol
LogP12.13
Rot. Bonds30

About cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate

cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate (PubChem CID 174884194) has the molecular formula C36H66Cd2O3 and a molecular weight of 771.74 g/mol. Its IUPAC name is cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Namecadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
PubChem CID174884194
Molecular FormulaC36H66Cd2O3
Molecular Weight771.74 g/mol
Exact Mass774.31
IUPAC Namecadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cd].[Cd]
InChIInChI=1S/C36H66O3.2Cd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20H,3-16,21-34H2,1-2H3;;/b19-17-,20-18-;;
InChIKeyXDKOOOWSIBOFKN-AXMZSLBLSA-N
XLogP12.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.74
LogP ≤ 512.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
10-hydroxydecanoyl octadec-9-enoate
CID 154118243
[(6E,9E,12E)-octadeca-6,9,12-trienoyl] (6E,9E,12E)-octadeca-6,9,12-trienoate
CID 87579236
acetyl (Z)-octadec-9-enoate
CID 11174744
[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl] (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
CID 14636330

Frequently Asked Questions

What is the IUPAC name of cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
The IUPAC name of cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate (CID 174884194) is cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate.
What is the SMILES notation for cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
The canonical SMILES for cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(=O)CCCCCCC/C=C\CCCCCCCC.[Cd].[Cd].
What is the InChIKey of cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
The InChIKey is XDKOOOWSIBOFKN-AXMZSLBLSA-N. The full InChI is InChI=1S/C36H66O3.2Cd/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)39-36(38)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h17-20H,3-16,21-34H2,1-2H3;;/b19-17-,20-18-;;.
What are the key properties of cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate?
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate has a molecular weight of 771.74 g/mol, XLogP of 12.13, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 174884194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).