1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione

C32H42O2 — CID 67409675

IUPAC1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione
SMILESCC(=O)C(CC(=O)C(c1ccc(C)cc1)C1CCCCC1)c1ccc(C)c(C2CCCCC2)c1
InChIInChI=1S/C32H42O2/c1-22-14-17-27(18-15-22)32(26-12-8-5-9-13-26)31(34)21-30(24(3)33)28-19-16-23(2)29(20-28)25-10-6-4-7-11-25/h14-20,25-26,30,32H,4-13,21H2,1-3H3
InChIKeyHSBVMVHZYJWVMA-UHFFFAOYSA-N
MW458.69 g/mol
LogP8.35
Rot. Bonds8

About 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione

1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione (PubChem CID 67409675) has the molecular formula C32H42O2 and a molecular weight of 458.69 g/mol. Its IUPAC name is 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione
PubChem CID67409675
Molecular FormulaC32H42O2
Molecular Weight458.69 g/mol
Exact Mass458.32
IUPAC Name1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione
SMILESCC(=O)C(CC(=O)C(c1ccc(C)cc1)C1CCCCC1)c1ccc(C)c(C2CCCCC2)c1
InChIInChI=1S/C32H42O2/c1-22-14-17-27(18-15-22)32(26-12-8-5-9-13-26)31(34)21-30(24(3)33)28-19-16-23(2)29(20-28)25-10-6-4-7-11-25/h14-20,25-26,30,32H,4-13,21H2,1-3H3
InChIKeyHSBVMVHZYJWVMA-UHFFFAOYSA-N
XLogP8.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.69
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-cyclohexyl-1-methyl-4-propan-2-ylbenzene;2-cyclopentyl-1-methyl-4-propan-2-ylbenzene
CID 143471865
tert-butyl (2R)-2-cyclopentyl-2-(4-methylphenyl)acetate
CID 129363718
(1R,5R)-1,5-dicyclopentyl-1,5-bis(4-methylphenyl)pentan-3-one
CID 97304287
3-cyclopentyl-3-(4-methylphenyl)propanoic acid
CID 19938398
(1R,5R)-1,5-dicyclohexyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 97304221
3-cyclopentyl-3-(4-methylphenyl)propanamide
CID 19938383
2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 110633226
1,5-dicyclopentyl-1,5-bis(3,4-dimethylphenyl)pentan-3-one
CID 73011666
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
pyrrolidin-3-yl 2-cyclohexyl-2-(4-methylphenyl)acetate
CID 141414414
[1-cyclohexyl-2-hydroxy-2-(4-methylphenyl)ethyl] N,N-diethylcarbamate
CID 100919842
2-cycloheptyl-2-(3,5-dimethylphenyl)acetic acid
CID 82932329

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione?
The IUPAC name of 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione (CID 67409675) is 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione?
The canonical SMILES for 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione is CC(=O)C(CC(=O)C(c1ccc(C)cc1)C1CCCCC1)c1ccc(C)c(C2CCCCC2)c1.
What is the InChIKey of 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione?
The InChIKey is HSBVMVHZYJWVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O2/c1-22-14-17-27(18-15-22)32(26-12-8-5-9-13-26)31(34)21-30(24(3)33)28-19-16-23(2)29(20-28)25-10-6-4-7-11-25/h14-20,25-26,30,32H,4-13,21H2,1-3H3.
What are the key properties of 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione?
1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione has a molecular weight of 458.69 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-(3-cyclohexyl-4-methylphenyl)-1-(4-methylphenyl)hexane-2,5-dione is sourced from PubChem (CID 67409675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).