2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone

C18H24O — CID 112743626

IUPAC2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone
SMILESCc1cccc(C(=O)C(C2CCC2)C2CCC2)c1C
InChIInChI=1S/C18H24O/c1-12-6-3-11-16(13(12)2)18(19)17(14-7-4-8-14)15-9-5-10-15/h3,6,11,14-15,17H,4-5,7-10H2,1-2H3
InChIKeyVDBXRDAKBGJCBZ-UHFFFAOYSA-N
MW256.39 g/mol
LogP4.70
Rot. Bonds4

About 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone

2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone (PubChem CID 112743626) has the molecular formula C18H24O and a molecular weight of 256.39 g/mol. Its IUPAC name is 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone.

Molecular Properties

Compound Name2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone
PubChem CID112743626
Molecular FormulaC18H24O
Molecular Weight256.39 g/mol
Exact Mass256.18
IUPAC Name2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone
SMILESCc1cccc(C(=O)C(C2CCC2)C2CCC2)c1C
InChIInChI=1S/C18H24O/c1-12-6-3-11-16(13(12)2)18(19)17(14-7-4-8-14)15-9-5-10-15/h3,6,11,14-15,17H,4-5,7-10H2,1-2H3
InChIKeyVDBXRDAKBGJCBZ-UHFFFAOYSA-N
XLogP4.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(azetidin-3-yl)-1-(2,3-dimethylphenyl)propan-1-one
CID 116680775
1-(2,3-dimethylphenyl)-2-pyrrolidin-1-ylpropan-1-one
CID 137331652
cis-(1S,2R)-2-(2,3-dimethylbenzoyl)cyclopentane-1-carboxylic acid
CID 90476274
(2,3-dimethylphenyl)-(2-methylcyclopentyl)methanone
CID 107186866
2-(cyclopropanecarbonyl)-3-(2,3-dimethylphenyl)-3-oxopropanenitrile
CID 58165874
1-cyclopropyl-2-(2,3-dimethylphenyl)ethane-1,2-dione
CID 91616312
(2S)-2-amino-1-(2,3-dimethylphenyl)-3-methylbutan-1-one
CID 175812414
N-(2-chloroethyl)-N-cyclopentyl-2,3-dimethylbenzamide
CID 63391726
3-cyclopentyl-1-(2,3-dimethylphenyl)propan-1-one
CID 114970182
3-(2,3-dimethylphenyl)-3-oxo-2-phenylpropanenitrile
CID 43333825
(1R,5S)-1,5-dicyclopentyl-1,5-bis(2,3-dimethylphenyl)pentan-3-one
CID 97304244
2,3-dimethylbenzoyl iodide
CID 87941796

Frequently Asked Questions

What is the IUPAC name of 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone?
The IUPAC name of 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone (CID 112743626) is 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone.
What is the SMILES notation for 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone?
The canonical SMILES for 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone is Cc1cccc(C(=O)C(C2CCC2)C2CCC2)c1C.
What is the InChIKey of 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone?
The InChIKey is VDBXRDAKBGJCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O/c1-12-6-3-11-16(13(12)2)18(19)17(14-7-4-8-14)15-9-5-10-15/h3,6,11,14-15,17H,4-5,7-10H2,1-2H3.
What are the key properties of 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone?
2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone has a molecular weight of 256.39 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-di(cyclobutyl)-1-(2,3-dimethylphenyl)ethanone is sourced from PubChem (CID 112743626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).