2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one

C13H24O — CID 114976325

IUPAC2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one
SMILESCC1CCCC(C(=O)C(C)C(C)C)C1
InChIInChI=1S/C13H24O/c1-9(2)11(4)13(14)12-7-5-6-10(3)8-12/h9-12H,5-8H2,1-4H3
InChIKeyQTRCXUIYRUAAOM-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.67
Rot. Bonds3

About 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one

2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one (PubChem CID 114976325) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one
PubChem CID114976325
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one
SMILESCC1CCCC(C(=O)C(C)C(C)C)C1
InChIInChI=1S/C13H24O/c1-9(2)11(4)13(14)12-7-5-6-10(3)8-12/h9-12H,5-8H2,1-4H3
InChIKeyQTRCXUIYRUAAOM-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

trans-(1S,3S)-3-methylcyclohexane-1-carboxylic acid
CID 86308884
4-amino-2-methyl-1-(3-methylcyclohexyl)butan-1-one
CID 116594872
1-cyclohexyl-2,3-dimethylbutan-1-one;ethane;ethene
CID 143362777
5-amino-2-methyl-1-(3-methylcyclohexyl)pentan-1-one
CID 116613468
cis-[(1R,3S)-3-methylcyclohexanecarbonyl] (1S,3R)-3-methylcyclohexane-1-carboxylate
CID 98119844
(E)-1-(3-methylcyclohexyl)but-2-en-1-one
CID 103453237
2-hydroxy-1-(3-methylcyclohexyl)-2-phenylethanone
CID 103458039
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
N-[(2S)-1-aminopropan-2-yl]-3-methylcyclohexane-1-carboxamide;hydrochloride
CID 131134215
2-amino-1-(3-methylcyclohexyl)ethanone
CID 116548396
6-bicyclo[3.1.0]hexanyl-(3-methylcyclohexyl)methanone
CID 114976402

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one?
The IUPAC name of 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one (CID 114976325) is 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one.
What is the SMILES notation for 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one?
The canonical SMILES for 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one is CC1CCCC(C(=O)C(C)C(C)C)C1.
What is the InChIKey of 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one?
The InChIKey is QTRCXUIYRUAAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-9(2)11(4)13(14)12-7-5-6-10(3)8-12/h9-12H,5-8H2,1-4H3.
What are the key properties of 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one?
2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one has a molecular weight of 196.33 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1-(3-methylcyclohexyl)butan-1-one is sourced from PubChem (CID 114976325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).