(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone

C19H28O — CID 114975502

IUPAC(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccccc2C(C)(C)C)CC1C
InChIInChI=1S/C19H28O/c1-13-10-11-15(12-14(13)2)18(20)16-8-6-7-9-17(16)19(3,4)5/h6-9,13-15H,10-12H2,1-5H3
InChIKeyIHOADAHNYRSVHX-UHFFFAOYSA-N
MW272.43 g/mol
LogP5.24
Rot. Bonds2

About (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone

(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone (PubChem CID 114975502) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone
PubChem CID114975502
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccccc2C(C)(C)C)CC1C
InChIInChI=1S/C19H28O/c1-13-10-11-15(12-14(13)2)18(20)16-8-6-7-9-17(16)19(3,4)5/h6-9,13-15H,10-12H2,1-5H3
InChIKeyIHOADAHNYRSVHX-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3,4-dimethylcyclohexyl)-thiophen-2-ylmethanone
CID 64740221
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482
cyclopropyl-[2-(trifluoromethyl)phenyl]methanone
CID 24724101
(2-tert-butylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanone
CID 115783977
(2-chlorophenyl)-(3-methylcyclopentyl)methanone
CID 65402941
(3,4-dimethylcyclohexyl)-(furan-2-yl)methanone
CID 64738417
(5-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975403
(4-chloro-2-fluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 64739429
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
(3-chloro-4-pyridinyl)-(3,4-dimethylcyclohexyl)methanone
CID 105105379
(2-bromo-5-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026831
(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026832

Frequently Asked Questions

What is the IUPAC name of (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone (CID 114975502) is (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone is CC1CCC(C(=O)c2ccccc2C(C)(C)C)CC1C.
What is the InChIKey of (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is IHOADAHNYRSVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O/c1-13-10-11-15(12-14(13)2)18(20)16-8-6-7-9-17(16)19(3,4)5/h6-9,13-15H,10-12H2,1-5H3.
What are the key properties of (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone?
(2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 272.43 g/mol, XLogP of 5.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 114975502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).