1-(4-acetylphenyl)-3,3-dimethylbutan-2-one

C14H18O2 — CID 122675580

IUPAC1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
SMILESCC(=O)c1ccc(CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O2/c1-10(15)12-7-5-11(6-8-12)9-13(16)14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyMSHMPDQPFSKURJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.05
Rot. Bonds3

About 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one

1-(4-acetylphenyl)-3,3-dimethylbutan-2-one (PubChem CID 122675580) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
PubChem CID122675580
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name1-(4-acetylphenyl)-3,3-dimethylbutan-2-one
SMILESCC(=O)c1ccc(CC(=O)C(C)(C)C)cc1
InChIInChI=1S/C14H18O2/c1-10(15)12-7-5-11(6-8-12)9-13(16)14(2,3)4/h5-8H,9H2,1-4H3
InChIKeyMSHMPDQPFSKURJ-UHFFFAOYSA-N
XLogP3.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-acetylphenyl)acetyl chloride
CID 19746515
1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
2-(4-acetylphenyl)-N-[(4-acetylphenyl)methyl]acetamide
CID 167869260
2-[4-(3,3-dimethyl-2-oxobutyl)phenyl]-N-propylacetamide
CID 21340974
1-(4-acetylphenyl)ethanone;methane
CID 159515104
[4-(3,3-dimethyl-2-oxobutyl)phenyl] 2-methylpropanoate;ethane
CID 153355329
1-[4-(2-iodoethyl)phenyl]ethanone
CID 18402562
1-(4-ethylphenyl)ethanone;formaldehyde
CID 143666715
1-[4-[[2-[(4-acetylphenyl)methyl]phenyl]methyl]phenyl]propan-2-one
CID 142235014
4-acetyl(11C)benzoic acid
CID 11205952
2-(4-acetylphenyl)-1-(2,6-dimethylphenyl)ethanone
CID 176753519
(4-acetylphenyl)methyl-trimethylazanium
CID 4054341

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one (CID 122675580) is 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one is CC(=O)c1ccc(CC(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one?
The InChIKey is MSHMPDQPFSKURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-10(15)12-7-5-11(6-8-12)9-13(16)14(2,3)4/h5-8H,9H2,1-4H3.
What are the key properties of 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one?
1-(4-acetylphenyl)-3,3-dimethylbutan-2-one has a molecular weight of 218.30 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 122675580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).