1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one

C20H28O — CID 59695704

IUPAC1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(CCC2CCC(CCC)CC2)cc1
InChIInChI=1S/C20H28O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(21)4-2/h4,12-17H,2-3,5-11H2,1H3
InChIKeyXLLLKZPDJRJHHM-UHFFFAOYSA-N
MW284.44 g/mol
LogP5.59
Rot. Bonds7

About 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one

1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one (PubChem CID 59695704) has the molecular formula C20H28O and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one
PubChem CID59695704
Molecular FormulaC20H28O
Molecular Weight284.44 g/mol
Exact Mass284.21
IUPAC Name1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(CCC2CCC(CCC)CC2)cc1
InChIInChI=1S/C20H28O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(21)4-2/h4,12-17H,2-3,5-11H2,1H3
InChIKeyXLLLKZPDJRJHHM-UHFFFAOYSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one (CID 59695704) is 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(CCC2CCC(CCC)CC2)cc1.
What is the InChIKey of 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one?
The InChIKey is XLLLKZPDJRJHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20(21)4-2/h4,12-17H,2-3,5-11H2,1H3.
What are the key properties of 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one?
1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one has a molecular weight of 284.44 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 59695704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).