4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one

C21H38O — CID 15006713

IUPAC4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
SMILESCCCCCCCC1CCC(CCC2CCC(=O)CC2)CC1
InChIInChI=1S/C21H38O/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22)17-15-20/h18-20H,2-17H2,1H3
InChIKeyMGFSMZLFLYGOFG-UHFFFAOYSA-N
MW306.53 g/mol
LogP6.69
Rot. Bonds9

About 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one

4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one (PubChem CID 15006713) has the molecular formula C21H38O and a molecular weight of 306.53 g/mol. Its IUPAC name is 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
PubChem CID15006713
Molecular FormulaC21H38O
Molecular Weight306.53 g/mol
Exact Mass306.29
IUPAC Name4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
SMILESCCCCCCCC1CCC(CCC2CCC(=O)CC2)CC1
InChIInChI=1S/C21H38O/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22)17-15-20/h18-20H,2-17H2,1H3
InChIKeyMGFSMZLFLYGOFG-UHFFFAOYSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.53
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one 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-decylcyclohexan-1-one
CID 13479948
3-pentylcyclopentan-1-one
CID 11040911
6-decylcyclododecan-1-one
CID 21490531
4-[1-(4-pentylcyclohexyl)ethyl]cyclohexan-1-one
CID 18964399
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
azane;hexylcyclopropane
CID 135322230
hexane;pentylcyclopropane
CID 159592467
1-ethyl-4-[2-(4-heptylcyclohexyl)ethyl]cyclohexane
CID 14227509
1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one?
The IUPAC name of 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one (CID 15006713) is 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one is CCCCCCCC1CCC(CCC2CCC(=O)CC2)CC1.
What is the InChIKey of 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one?
The InChIKey is MGFSMZLFLYGOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O/c1-2-3-4-5-6-7-18-8-10-19(11-9-18)12-13-20-14-16-21(22)17-15-20/h18-20H,2-17H2,1H3.
What are the key properties of 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one?
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one has a molecular weight of 306.53 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one is sourced from PubChem (CID 15006713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).