bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone

C29H50O — CID 141225020

IUPACbis[1-(4-ethylcyclohexyl)cyclohexyl]methanone
SMILESCCC1CCC(C2(C(=O)C3(C4CCC(CC)CC4)CCCCC3)CCCCC2)CC1
InChIInChI=1S/C29H50O/c1-3-23-11-15-25(16-12-23)28(19-7-5-8-20-28)27(30)29(21-9-6-10-22-29)26-17-13-24(4-2)14-18-26/h23-26H,3-22H2,1-2H3
InChIKeyVJRYQBFRIKGOJE-UHFFFAOYSA-N
MW414.72 g/mol
LogP8.89
Rot. Bonds6

About bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone

bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone (PubChem CID 141225020) has the molecular formula C29H50O and a molecular weight of 414.72 g/mol. Its IUPAC name is bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone.

Molecular Properties

Compound Namebis[1-(4-ethylcyclohexyl)cyclohexyl]methanone
PubChem CID141225020
Molecular FormulaC29H50O
Molecular Weight414.72 g/mol
Exact Mass414.39
IUPAC Namebis[1-(4-ethylcyclohexyl)cyclohexyl]methanone
SMILESCCC1CCC(C2(C(=O)C3(C4CCC(CC)CC4)CCCCC3)CCCCC2)CC1
InChIInChI=1S/C29H50O/c1-3-23-11-15-25(16-12-23)28(19-7-5-8-20-28)27(30)29(21-9-6-10-22-29)26-17-13-24(4-2)14-18-26/h23-26H,3-22H2,1-2H3
InChIKeyVJRYQBFRIKGOJE-UHFFFAOYSA-N
XLogP8.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.72
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone 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

1-(4-ethylcyclohexyl)cycloheptane-1-carboxylic acid
CID 79428746
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
1-(1-carboxycyclohexyl)-4-ethylcyclohexane-1-carboxylic acid
CID 70366227
3-(4-ethylcyclohexyl)oxolane-3-carboxylic acid
CID 79424843
1-cyclopropylcyclohexane-1-carboxamide
CID 57435201
bis(1-cycloheptyl-4-methylcyclohexyl)methanone
CID 154167413
1-(3-ethylcyclohexyl)cyclopentane-1-carboxylic acid
CID 79425993
2-ethyl-1-(4-ethylcyclohexyl)cyclohexan-1-ol
CID 64748782
acetic acid;ethylcyclopropane
CID 175213909
2-(4-ethylcyclohexyl)-2-methylazepane
CID 79118167
4-ethyl-1-(4-ethylcyclohexyl)cycloheptan-1-ol
CID 65085835
2-(1-aminocyclopentyl)-1-(4-ethylcyclohexyl)ethanone
CID 116578763

Frequently Asked Questions

What is the IUPAC name of bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone?
The IUPAC name of bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone (CID 141225020) is bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone.
What is the SMILES notation for bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone?
The canonical SMILES for bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone is CCC1CCC(C2(C(=O)C3(C4CCC(CC)CC4)CCCCC3)CCCCC2)CC1.
What is the InChIKey of bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone?
The InChIKey is VJRYQBFRIKGOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O/c1-3-23-11-15-25(16-12-23)28(19-7-5-8-20-28)27(30)29(21-9-6-10-22-29)26-17-13-24(4-2)14-18-26/h23-26H,3-22H2,1-2H3.
What are the key properties of bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone?
bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone has a molecular weight of 414.72 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(4-ethylcyclohexyl)cyclohexyl]methanone is sourced from PubChem (CID 141225020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).