cyclohexyl-(3,4-ditert-butylphenyl)methanone

C21H32O — CID 86188783

IUPACcyclohexyl-(3,4-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C21H32O/c1-20(2,3)17-13-12-16(14-18(17)21(4,5)6)19(22)15-10-8-7-9-11-15/h12-15H,7-11H2,1-6H3
InChIKeyCLGGMXCIRUMJIU-UHFFFAOYSA-N
MW300.49 g/mol
LogP6.04
Rot. Bonds2

About cyclohexyl-(3,4-ditert-butylphenyl)methanone

cyclohexyl-(3,4-ditert-butylphenyl)methanone (PubChem CID 86188783) has the molecular formula C21H32O and a molecular weight of 300.49 g/mol. Its IUPAC name is cyclohexyl-(3,4-ditert-butylphenyl)methanone.

Molecular Properties

Compound Namecyclohexyl-(3,4-ditert-butylphenyl)methanone
PubChem CID86188783
Molecular FormulaC21H32O
Molecular Weight300.49 g/mol
Exact Mass300.25
IUPAC Namecyclohexyl-(3,4-ditert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCC2)cc1C(C)(C)C
InChIInChI=1S/C21H32O/c1-20(2,3)17-13-12-16(14-18(17)21(4,5)6)19(22)15-10-8-7-9-11-15/h12-15H,7-11H2,1-6H3
InChIKeyCLGGMXCIRUMJIU-UHFFFAOYSA-N
XLogP6.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3-tert-butylphenyl)-cyclopentylmethanone
CID 146005494
[4-chloro-3-(trifluoromethyl)phenyl]-cyclohexylmethanone
CID 94299802
cyclobutyl-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 175669825
cyclohexyl-(3-methylsulfanylphenyl)methanone
CID 146007628
(3-tert-butyl-4-ethoxyphenyl)-cyclopropylmethanone
CID 82263872
cycloheptyl-(3,4-dichlorophenyl)methanone
CID 63490974
cyclohexyl-(3,4-dichlorophenyl)methanone
CID 11601310
cycloheptyl-(4-fluoro-3-methylphenyl)methanone
CID 65399772
cycloheptyl-(3-methoxyphenyl)methanone
CID 65399617
cyclohexyl-(3-fluorophenyl)methanone
CID 24724195
(7-tert-butyl-3,3-dimethyl-2H-1-benzofuran-5-yl)-cyclopentylmethanone
CID 10494474
(4-bromo-3-methylphenyl)-cyclobutylmethanone
CID 115811405

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(3,4-ditert-butylphenyl)methanone?
The IUPAC name of cyclohexyl-(3,4-ditert-butylphenyl)methanone (CID 86188783) is cyclohexyl-(3,4-ditert-butylphenyl)methanone.
What is the SMILES notation for cyclohexyl-(3,4-ditert-butylphenyl)methanone?
The canonical SMILES for cyclohexyl-(3,4-ditert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)C2CCCCC2)cc1C(C)(C)C.
What is the InChIKey of cyclohexyl-(3,4-ditert-butylphenyl)methanone?
The InChIKey is CLGGMXCIRUMJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O/c1-20(2,3)17-13-12-16(14-18(17)21(4,5)6)19(22)15-10-8-7-9-11-15/h12-15H,7-11H2,1-6H3.
What are the key properties of cyclohexyl-(3,4-ditert-butylphenyl)methanone?
cyclohexyl-(3,4-ditert-butylphenyl)methanone has a molecular weight of 300.49 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(3,4-ditert-butylphenyl)methanone is sourced from PubChem (CID 86188783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).