bis(4-cyclohexylbutanoate);iron(2+)

C20H34FeO4 — CID 22104083

IUPACbis(4-cyclohexylbutanoate);iron(2+)
SMILESO=C([O-])CCCC1CCCCC1.O=C([O-])CCCC1CCCCC1.[Fe+2]
InChIInChI=1S/2C10H18O2.Fe/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
InChIKeyTVPMGMXETCJUDY-UHFFFAOYSA-L
MW394.33 g/mol
LogP2.97
Rot. Bonds8

About bis(4-cyclohexylbutanoate);iron(2+)

bis(4-cyclohexylbutanoate);iron(2+) (PubChem CID 22104083) has the molecular formula C20H34FeO4 and a molecular weight of 394.33 g/mol. Its IUPAC name is bis(4-cyclohexylbutanoate);iron(2+).

Molecular Properties

Compound Namebis(4-cyclohexylbutanoate);iron(2+)
PubChem CID22104083
Molecular FormulaC20H34FeO4
Molecular Weight394.33 g/mol
Exact Mass394.18
IUPAC Namebis(4-cyclohexylbutanoate);iron(2+)
SMILESO=C([O-])CCCC1CCCCC1.O=C([O-])CCCC1CCCCC1.[Fe+2]
InChIInChI=1S/2C10H18O2.Fe/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2
InChIKeyTVPMGMXETCJUDY-UHFFFAOYSA-L
XLogP2.97
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(4-cyclohexylbutanoate);iron(2+) 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

4-cyclohexylbutanoate;lead(2+)
CID 21118991
4-cyclohexylbutanoate;hydron;mercury(2+)
CID 21118992
4-cyclohexylbutanoate;hydron;manganese(2+)
CID 21119793
4-cyclohexylbutanoate;oxalic acid
CID 91198160
sodium 5-cyclohexylpentanoate
CID 101013497
sodium 3-cyclopentylpropanoate
CID 162201470
4-cyclohexylbutanoic acid;λ2-plumbane
CID 173062750
CID 131865884
CID 131865884
5-cyclopentylpentan-2-one
CID 18433881
4-cyclohexylbutanoyl cyanide
CID 15712809
4-cyclopentylbutylcyclohexane
CID 144547696
3-cyclohexadecylpropylcyclohexadecane
CID 57270632

Frequently Asked Questions

What is the IUPAC name of bis(4-cyclohexylbutanoate);iron(2+)?
The IUPAC name of bis(4-cyclohexylbutanoate);iron(2+) (CID 22104083) is bis(4-cyclohexylbutanoate);iron(2+).
What is the SMILES notation for bis(4-cyclohexylbutanoate);iron(2+)?
The canonical SMILES for bis(4-cyclohexylbutanoate);iron(2+) is O=C([O-])CCCC1CCCCC1.O=C([O-])CCCC1CCCCC1.[Fe+2].
What is the InChIKey of bis(4-cyclohexylbutanoate);iron(2+)?
The InChIKey is TVPMGMXETCJUDY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H18O2.Fe/c2*11-10(12)8-4-7-9-5-2-1-3-6-9;/h2*9H,1-8H2,(H,11,12);/q;;+2/p-2.
What are the key properties of bis(4-cyclohexylbutanoate);iron(2+)?
bis(4-cyclohexylbutanoate);iron(2+) has a molecular weight of 394.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-cyclohexylbutanoate);iron(2+) is sourced from PubChem (CID 22104083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).