5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one

C27H36O — CID 23041099

IUPAC5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CCCC)CC3=O)cc2)cc1
InChIInChI=1S/C27H36O/c1-3-5-7-9-21-10-13-23(14-11-21)24-15-17-25(18-16-24)26-19-12-22(8-6-4-2)20-27(26)28/h10-11,13-18,22,26H,3-9,12,19-20H2,1-2H3
InChIKeyJPHWYRXBDFXLJV-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.73
Rot. Bonds9

About 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one

5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (PubChem CID 23041099) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
PubChem CID23041099
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCc1ccc(-c2ccc(C3CCC(CCCC)CC3=O)cc2)cc1
InChIInChI=1S/C27H36O/c1-3-5-7-9-21-10-13-23(14-11-21)24-15-17-25(18-16-24)26-19-12-22(8-6-4-2)20-27(26)28/h10-11,13-18,22,26H,3-9,12,19-20H2,1-2H3
InChIKeyJPHWYRXBDFXLJV-UHFFFAOYSA-N
XLogP7.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
CID 23041252
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
4-[(1R,4S)-4-butyl-2-oxocyclohexyl]benzonitrile
CID 70371218
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381

Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one (CID 23041099) is 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is CCCCCc1ccc(-c2ccc(C3CCC(CCCC)CC3=O)cc2)cc1.
What is the InChIKey of 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
The InChIKey is JPHWYRXBDFXLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O/c1-3-5-7-9-21-10-13-23(14-11-21)24-15-17-25(18-16-24)26-19-12-22(8-6-4-2)20-27(26)28/h10-11,13-18,22,26H,3-9,12,19-20H2,1-2H3.
What are the key properties of 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one?
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one has a molecular weight of 376.58 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 23041099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).