3,3-dimethyl-4-(4-methylphenyl)butan-2-one

C13H18O — CID 15767343

IUPAC3,3-dimethyl-4-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(C)(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H18O/c1-10-5-7-12(8-6-10)9-13(3,4)11(2)14/h5-8H,9H2,1-4H3
InChIKeyVBNZQQPXVDYJCI-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.15
Rot. Bonds3

About 3,3-dimethyl-4-(4-methylphenyl)butan-2-one

3,3-dimethyl-4-(4-methylphenyl)butan-2-one (PubChem CID 15767343) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-methylphenyl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-methylphenyl)butan-2-one
PubChem CID15767343
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3,3-dimethyl-4-(4-methylphenyl)butan-2-one
SMILESCC(=O)C(C)(C)Cc1ccc(C)cc1
InChIInChI=1S/C13H18O/c1-10-5-7-12(8-6-10)9-13(3,4)11(2)14/h5-8H,9H2,1-4H3
InChIKeyVBNZQQPXVDYJCI-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-2-[(4-methylphenyl)methyl]propane-1,3-diol
CID 54018916
2,2-difluoro-3-(4-methylphenyl)propanoyl chloride
CID 105473373
1-methyl-4-(2,2,4-trimethylpent-3-enyl)benzene
CID 173434506
3,3-dimethyl-4-[4-[2-[(4-methylphenyl)methyl-(5-prop-1-en-2-yl-2-pyridinyl)amino]ethyl]phenyl]butan-2-one
CID 142803051
1-(2,2-difluoropropyl)-4-methylbenzene;ethane;methanol
CID 143347604
methyl 2-[(4-methoxyphenyl)methyl]-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 58031954
(2S)-2-cyano-2-methyl-3-(4-methylphenyl)propanamide
CID 135070545
[2,2-dimethyl-3-(4-methylphenyl)propyl]urea
CID 20825966
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
hydroxy-dimethyl-[2-methyl-1-(4-methylphenyl)propan-2-yl]silane
CID 70834578
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-methylphenyl)butan-2-one?
The IUPAC name of 3,3-dimethyl-4-(4-methylphenyl)butan-2-one (CID 15767343) is 3,3-dimethyl-4-(4-methylphenyl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(4-methylphenyl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-4-(4-methylphenyl)butan-2-one is CC(=O)C(C)(C)Cc1ccc(C)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-methylphenyl)butan-2-one?
The InChIKey is VBNZQQPXVDYJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10-5-7-12(8-6-10)9-13(3,4)11(2)14/h5-8H,9H2,1-4H3.
What are the key properties of 3,3-dimethyl-4-(4-methylphenyl)butan-2-one?
3,3-dimethyl-4-(4-methylphenyl)butan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-methylphenyl)butan-2-one is sourced from PubChem (CID 15767343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).