1-(4-acetylphenyl)-5,5-dimethylhexan-1-one

C16H22O2 — CID 59887123

IUPAC1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
SMILESCC(=O)c1ccc(C(=O)CCCC(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-12(17)13-7-9-14(10-8-13)15(18)6-5-11-16(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyHBSNWJLPRTUXCD-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.29
Rot. Bonds5

About 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one

1-(4-acetylphenyl)-5,5-dimethylhexan-1-one (PubChem CID 59887123) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
PubChem CID59887123
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
SMILESCC(=O)c1ccc(C(=O)CCCC(C)(C)C)cc1
InChIInChI=1S/C16H22O2/c1-12(17)13-7-9-14(10-8-13)15(18)6-5-11-16(2,3)4/h7-10H,5-6,11H2,1-4H3
InChIKeyHBSNWJLPRTUXCD-UHFFFAOYSA-N
XLogP4.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
1-[4-(4-acetylphenyl)phenyl]pentan-1-one
CID 10989623
1-(4-ethylphenyl)-4,4-dimethylpentan-1-one
CID 62621696
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
CID 115792152
1-[4-(2,2-dimethylpropyl)phenyl]ethanone
CID 20645073
N-(4,4-dimethylpentyl)-5-(4-methoxyphenyl)-5-oxopentanamide
CID 110617824
1-(4-acetylphenyl)ethanone;methane
CID 159515104
4-bromo-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]butan-1-one
CID 146005406
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-tert-butylphenyl)dodecan-1-one
CID 146005513
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917
4-acetyl(11C)benzoic acid
CID 11205952

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one (CID 59887123) is 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one is CC(=O)c1ccc(C(=O)CCCC(C)(C)C)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one?
The InChIKey is HBSNWJLPRTUXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-12(17)13-7-9-14(10-8-13)15(18)6-5-11-16(2,3)4/h7-10H,5-6,11H2,1-4H3.
What are the key properties of 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one?
1-(4-acetylphenyl)-5,5-dimethylhexan-1-one has a molecular weight of 246.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 59887123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).