1-[4-(2,2-dimethylpropyl)phenyl]ethanone

C13H18O — CID 20645073

IUPAC1-[4-(2,2-dimethylpropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C13H18O/c1-10(14)12-7-5-11(6-8-12)9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyZYWHLWBSXHIVRT-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.48
Rot. Bonds2

About 1-[4-(2,2-dimethylpropyl)phenyl]ethanone

1-[4-(2,2-dimethylpropyl)phenyl]ethanone (PubChem CID 20645073) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-[4-(2,2-dimethylpropyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2,2-dimethylpropyl)phenyl]ethanone
PubChem CID20645073
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-[4-(2,2-dimethylpropyl)phenyl]ethanone
SMILESCC(=O)c1ccc(CC(C)(C)C)cc1
InChIInChI=1S/C13H18O/c1-10(14)12-7-5-11(6-8-12)9-13(2,3)4/h5-8H,9H2,1-4H3
InChIKeyZYWHLWBSXHIVRT-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
CID 122675580
N-[4-(2,2-dimethylpropyl)phenyl]acetamide
CID 825793
2-(4-acetylphenyl)acetyl chloride
CID 19746515
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-[4-(2-iodoethyl)phenyl]ethanone
CID 18402562
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917
4-acetyl(11C)benzoic acid
CID 11205952
1-[4-(2,2-dimethylpropyl)phenyl]pentan-1-one;propane;tungsten(2+)
CID 158446686
1-[4-(2,2-dimethylpropyl)phenyl]ethenol;methyl 4-(2,2-dimethylpropyl)benzoate
CID 158795008
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341
1-[4-[4-(4-ethylphenyl)phenyl]phenyl]ethanone
CID 24807530

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]ethanone?
The IUPAC name of 1-[4-(2,2-dimethylpropyl)phenyl]ethanone (CID 20645073) is 1-[4-(2,2-dimethylpropyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2,2-dimethylpropyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2,2-dimethylpropyl)phenyl]ethanone is CC(=O)c1ccc(CC(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,2-dimethylpropyl)phenyl]ethanone?
The InChIKey is ZYWHLWBSXHIVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-10(14)12-7-5-11(6-8-12)9-13(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-[4-(2,2-dimethylpropyl)phenyl]ethanone?
1-[4-(2,2-dimethylpropyl)phenyl]ethanone has a molecular weight of 190.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2-dimethylpropyl)phenyl]ethanone is sourced from PubChem (CID 20645073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).