1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone

C19H28O2 — CID 3104717

IUPAC1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
SMILESCCCCOc1ccc(C2CCC(C(C)=O)C(C)C2)cc1
InChIInChI=1S/C19H28O2/c1-4-5-12-21-18-9-6-16(7-10-18)17-8-11-19(15(3)20)14(2)13-17/h6-7,9-10,14,17,19H,4-5,8,11-13H2,1-3H3
InChIKeyMZUGNHBVTRMXGW-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone

1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone (PubChem CID 3104717) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
PubChem CID3104717
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
SMILESCCCCOc1ccc(C2CCC(C(C)=O)C(C)C2)cc1
InChIInChI=1S/C19H28O2/c1-4-5-12-21-18-9-6-16(7-10-18)17-8-11-19(15(3)20)14(2)13-17/h6-7,9-10,14,17,19H,4-5,8,11-13H2,1-3H3
InChIKeyMZUGNHBVTRMXGW-UHFFFAOYSA-N
XLogP4.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone 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-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
The IUPAC name of 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone (CID 3104717) is 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone.
What is the SMILES notation for 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
The canonical SMILES for 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone is CCCCOc1ccc(C2CCC(C(C)=O)C(C)C2)cc1.
What is the InChIKey of 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
The InChIKey is MZUGNHBVTRMXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-4-5-12-21-18-9-6-16(7-10-18)17-8-11-19(15(3)20)14(2)13-17/h6-7,9-10,14,17,19H,4-5,8,11-13H2,1-3H3.
What are the key properties of 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone?
1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone has a molecular weight of 288.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone is sourced from PubChem (CID 3104717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).