cadmium(2+);bis(2-octylphenolate)

C28H42CdO2 — CID 57354358

IUPACcadmium(2+);bis(2-octylphenolate)
SMILESCCCCCCCCc1ccccc1[O-].CCCCCCCCc1ccccc1[O-].[Cd+2]
InChIInChI=1S/2C14H22O.Cd/c2*1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;/h2*8-9,11-12,15H,2-7,10H2,1H3;/q;;+2/p-2
InChIKeySMPPDZASZJLOQJ-UHFFFAOYSA-L
MW523.05 g/mol
LogP7.32
Rot. Bonds14

About cadmium(2+);bis(2-octylphenolate)

cadmium(2+);bis(2-octylphenolate) (PubChem CID 57354358) has the molecular formula C28H42CdO2 and a molecular weight of 523.05 g/mol. Its IUPAC name is cadmium(2+);bis(2-octylphenolate).

Molecular Properties

Compound Namecadmium(2+);bis(2-octylphenolate)
PubChem CID57354358
Molecular FormulaC28H42CdO2
Molecular Weight523.05 g/mol
Exact Mass524.22
IUPAC Namecadmium(2+);bis(2-octylphenolate)
SMILESCCCCCCCCc1ccccc1[O-].CCCCCCCCc1ccccc1[O-].[Cd+2]
InChIInChI=1S/2C14H22O.Cd/c2*1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;/h2*8-9,11-12,15H,2-7,10H2,1H3;/q;;+2/p-2
InChIKeySMPPDZASZJLOQJ-UHFFFAOYSA-L
XLogP7.32
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cadmium(2+);bis(2-octylphenolate) with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cadmium(2+);bis(2-octylphenolate)?
The IUPAC name of cadmium(2+);bis(2-octylphenolate) (CID 57354358) is cadmium(2+);bis(2-octylphenolate).
What is the SMILES notation for cadmium(2+);bis(2-octylphenolate)?
The canonical SMILES for cadmium(2+);bis(2-octylphenolate) is CCCCCCCCc1ccccc1[O-].CCCCCCCCc1ccccc1[O-].[Cd+2].
What is the InChIKey of cadmium(2+);bis(2-octylphenolate)?
The InChIKey is SMPPDZASZJLOQJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H22O.Cd/c2*1-2-3-4-5-6-7-10-13-11-8-9-12-14(13)15;/h2*8-9,11-12,15H,2-7,10H2,1H3;/q;;+2/p-2.
What are the key properties of cadmium(2+);bis(2-octylphenolate)?
cadmium(2+);bis(2-octylphenolate) has a molecular weight of 523.05 g/mol, XLogP of 7.32, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cadmium(2+);bis(2-octylphenolate) is sourced from PubChem (CID 57354358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).