5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one

C27H36O — CID 23041252

IUPAC5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCCc1ccc(-c2ccc(C3CCC(CC)CC3=O)cc2)cc1
InChIInChI=1S/C27H36O/c1-3-5-6-7-8-9-22-10-13-23(14-11-22)24-15-17-25(18-16-24)26-19-12-21(4-2)20-27(26)28/h10-11,13-18,21,26H,3-9,12,19-20H2,1-2H3
InChIKeyVVZAQXUGEWCRSN-UHFFFAOYSA-N
MW376.58 g/mol
LogP7.73
Rot. Bonds9

About 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one

5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one (PubChem CID 23041252) has the molecular formula C27H36O and a molecular weight of 376.58 g/mol. Its IUPAC name is 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Name5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
PubChem CID23041252
Molecular FormulaC27H36O
Molecular Weight376.58 g/mol
Exact Mass376.28
IUPAC Name5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one
SMILESCCCCCCCc1ccc(-c2ccc(C3CCC(CC)CC3=O)cc2)cc1
InChIInChI=1S/C27H36O/c1-3-5-6-7-8-9-22-10-13-23(14-11-22)24-15-17-25(18-16-24)26-19-12-21(4-2)20-27(26)28/h10-11,13-18,21,26H,3-9,12,19-20H2,1-2H3
InChIKeyVVZAQXUGEWCRSN-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

trans-(2R,5S)-5-ethyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 70371296
trans-(2R,5S)-2-[4-(4-heptylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371365
2-[4-(4-pentylphenyl)phenyl]-5-propylcyclohexan-1-one
CID 23041434
5-butyl-2-[4-(4-pentylphenyl)phenyl]cyclohexan-1-one
CID 23041099
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
5-butyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041151
trans-(2R,5S)-2-[4-(4-hexoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371331
trans-(2R,5S)-5-butyl-2-[4-(4-heptoxyphenyl)phenyl]cyclohexan-1-one
CID 70371409
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one?
The IUPAC name of 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one (CID 23041252) is 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one?
The canonical SMILES for 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one is CCCCCCCc1ccc(-c2ccc(C3CCC(CC)CC3=O)cc2)cc1.
What is the InChIKey of 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one?
The InChIKey is VVZAQXUGEWCRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O/c1-3-5-6-7-8-9-22-10-13-23(14-11-22)24-15-17-25(18-16-24)26-19-12-21(4-2)20-27(26)28/h10-11,13-18,21,26H,3-9,12,19-20H2,1-2H3.
What are the key properties of 5-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one?
5-ethyl-2-[4-(4-heptylphenyl)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-ethyl-2-[4-(4-heptylphenyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 23041252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).