2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one

C23H28O2 — CID 23041574

IUPAC2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1
InChIInChI=1S/C23H28O2/c1-3-4-15-25-21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-14-5-17(2)16-23(22)24/h6-13,17,22H,3-5,14-16H2,1-2H3
InChIKeyGKRKIVYMHKWESR-UHFFFAOYSA-N
MW336.48 g/mol
LogP6.01
Rot. Bonds6

About 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one

2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one (PubChem CID 23041574) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
PubChem CID23041574
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one
SMILESCCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1
InChIInChI=1S/C23H28O2/c1-3-4-15-25-21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-14-5-17(2)16-23(22)24/h6-13,17,22H,3-5,14-16H2,1-2H3
InChIKeyGKRKIVYMHKWESR-UHFFFAOYSA-N
XLogP6.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-2-[4-(4-nonoxyphenyl)phenyl]cyclohexan-1-one
CID 23041333
5-methyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 23041288
5-methyl-2-(4-propoxyphenyl)cyclohexan-1-one
CID 23041608
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
trans-(2R,5S)-5-butyl-2-[4-(4-propoxyphenyl)phenyl]cyclohexan-1-one
CID 70371362
5-ethyl-2-[4-(4-hexoxyphenyl)phenyl]cyclohexan-1-one
CID 23041220
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
trans-(2S,5R)-2-(4-butoxyphenyl)-5-pentylcyclohexan-1-one
CID 54311381
5-methyl-2-(4-pentylphenyl)cyclohexan-1-one
CID 23041298
5-methyl-2-(4-propylphenyl)cyclohexan-1-one
CID 23041135
3-(4-hexoxyphenyl)piperidine-2,6-dione
CID 172584857

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one?
The IUPAC name of 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one (CID 23041574) is 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one.
What is the SMILES notation for 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one?
The canonical SMILES for 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one is CCCCOc1ccc(-c2ccc(C3CCC(C)CC3=O)cc2)cc1.
What is the InChIKey of 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one?
The InChIKey is GKRKIVYMHKWESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-3-4-15-25-21-12-10-19(11-13-21)18-6-8-20(9-7-18)22-14-5-17(2)16-23(22)24/h6-13,17,22H,3-5,14-16H2,1-2H3.
What are the key properties of 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one?
2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one has a molecular weight of 336.48 g/mol, XLogP of 6.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butoxyphenyl)phenyl]-5-methylcyclohexan-1-one is sourced from PubChem (CID 23041574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).