(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone

C19H28O — CID 107176238

IUPAC(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCC2(C)C)cc1
InChIInChI=1S/C19H28O/c1-18(2,3)15-11-9-14(10-12-15)17(20)16-8-6-7-13-19(16,4)5/h9-12,16H,6-8,13H2,1-5H3
InChIKeyQBUAKSRKSZKDHR-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.38
Rot. Bonds2

About (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone

(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone (PubChem CID 107176238) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone
PubChem CID107176238
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)C2CCCCC2(C)C)cc1
InChIInChI=1S/C19H28O/c1-18(2,3)15-11-9-14(10-12-15)17(20)16-8-6-7-13-19(16,4)5/h9-12,16H,6-8,13H2,1-5H3
InChIKeyQBUAKSRKSZKDHR-UHFFFAOYSA-N
XLogP5.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(2,2-dimethylcyclohexyl)-(4-propoxyphenyl)methanone
CID 107186902
(2,2-dimethylcyclohexyl)-(2-methylphenyl)methanone
CID 107186637
(2,2-dimethylcyclohexyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 107176215
5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid
CID 107187699
(5-tert-butylthiophen-2-yl)-(2,2-dimethylcyclopentyl)methanone
CID 107176660
2-(4-tert-butylbenzoyl)cyclohexan-1-one
CID 67133289
(2,2-dimethylcyclohexyl)-(furan-2-yl)methanone
CID 107176485
(2,2-dimethylcyclohexyl)-(2-fluorophenyl)methanone
CID 107186732
(2-aminocycloheptyl)-(4-tert-butylphenyl)methanone
CID 116595307
2-benzoyl-1-methylcyclohexane-1-carboxylic acid
CID 13054541
(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176311

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone?
The IUPAC name of (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone (CID 107176238) is (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone.
What is the SMILES notation for (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone?
The canonical SMILES for (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone is CC(C)(C)c1ccc(C(=O)C2CCCCC2(C)C)cc1.
What is the InChIKey of (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone?
The InChIKey is QBUAKSRKSZKDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-18(2,3)15-11-9-14(10-12-15)17(20)16-8-6-7-13-19(16,4)5/h9-12,16H,6-8,13H2,1-5H3.
What are the key properties of (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone?
(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone has a molecular weight of 272.43 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107176238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).