2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone

C29H40O — CID 70444561

IUPAC2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
SMILESCCCCCc1ccc(-c2ccc(C(=O)CC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C29H40O/c1-3-5-7-9-24-14-16-26(17-15-24)27-18-20-28(21-19-27)29(30)22-25-12-10-23(11-13-25)8-6-4-2/h14-21,23,25H,3-13,22H2,1-2H3
InChIKeyHQNQRBBMQGLMFD-UHFFFAOYSA-N
MW404.64 g/mol
LogP8.66
Rot. Bonds11

About 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone

2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone (PubChem CID 70444561) has the molecular formula C29H40O and a molecular weight of 404.64 g/mol. Its IUPAC name is 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
PubChem CID70444561
Molecular FormulaC29H40O
Molecular Weight404.64 g/mol
Exact Mass404.31
IUPAC Name2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone
SMILESCCCCCc1ccc(-c2ccc(C(=O)CC3CCC(CCCC)CC3)cc2)cc1
InChIInChI=1S/C29H40O/c1-3-5-7-9-24-14-16-26(17-15-24)27-18-20-28(21-19-27)29(30)22-25-12-10-23(11-13-25)8-6-4-2/h14-21,23,25H,3-13,22H2,1-2H3
InChIKeyHQNQRBBMQGLMFD-UHFFFAOYSA-N
XLogP8.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 58.66
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-propylcyclohexyl)cyclohexyl]-1-(4-propylphenyl)ethanone
CID 54503846
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
4-(4-dodecylphenyl)benzoic acid
CID 3092136
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
1-[4-[2-fluoro-4-(2-methylbutyl)phenyl]phenyl]-2-(4-heptylcyclohexyl)ethanone
CID 18609833
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
2-iodo-1-[4-(4-octylphenyl)phenyl]ethanone
CID 21028908
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951

Frequently Asked Questions

What is the IUPAC name of 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone?
The IUPAC name of 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone (CID 70444561) is 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone.
What is the SMILES notation for 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone?
The canonical SMILES for 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone is CCCCCc1ccc(-c2ccc(C(=O)CC3CCC(CCCC)CC3)cc2)cc1.
What is the InChIKey of 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone?
The InChIKey is HQNQRBBMQGLMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O/c1-3-5-7-9-24-14-16-26(17-15-24)27-18-20-28(21-19-27)29(30)22-25-12-10-23(11-13-25)8-6-4-2/h14-21,23,25H,3-13,22H2,1-2H3.
What are the key properties of 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone?
2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone has a molecular weight of 404.64 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylcyclohexyl)-1-[4-(4-pentylphenyl)phenyl]ethanone is sourced from PubChem (CID 70444561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).