4,4-dimethyl-6-(4-methylphenyl)hexan-3-one

C15H22O — CID 159889737

IUPAC4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
SMILESCCC(=O)C(C)(C)CCc1ccc(C)cc1
InChIInChI=1S/C15H22O/c1-5-14(16)15(3,4)11-10-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyIAWUGMHOFOHNEM-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.93
Rot. Bonds5

About 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one

4,4-dimethyl-6-(4-methylphenyl)hexan-3-one (PubChem CID 159889737) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one.

Molecular Properties

Compound Name4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
PubChem CID159889737
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name4,4-dimethyl-6-(4-methylphenyl)hexan-3-one
SMILESCCC(=O)C(C)(C)CCc1ccc(C)cc1
InChIInChI=1S/C15H22O/c1-5-14(16)15(3,4)11-10-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyIAWUGMHOFOHNEM-UHFFFAOYSA-N
XLogP3.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-methyl-2-[2-(4-methylphenyl)ethyl]propanedioic acid
CID 71765934
1-methyl-4-[1,1,3-tris(4-methylphenyl)propyl]benzene
CID 59427035
ethyl 3,3-dimethyl-5-(4-methylphenyl)pentanoate
CID 158053687
1-bromo-3,3-dimethyl-5-phenylpentan-2-one
CID 164769527
4-hydroxy-4-methyl-6-phenylhexan-3-one
CID 145233910
N-[1-(hydroxyamino)-1-oxopropan-2-yl]-N,2,2-trimethyl-4-(4-methylphenyl)butanamide
CID 18729401
ethane;methanol;2-methyl-2-(4-methylphenyl)pentan-3-one
CID 143507442
4-methylheptan-4-yl 3-(4-methylphenyl)propanoate
CID 145294080
3-hydroxy-3-methyl-1-(4-methylphenyl)butan-2-one
CID 103446225
3,3-dimethyl-4-(4-methylphenyl)butan-2-one
CID 15767343
1-(4-iodo-3,3-dimethylbutyl)-4-methylbenzene
CID 135084054
5-(4-methylphenyl)pentanoyl 5-(4-methylphenyl)pentanoate
CID 91119269

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one?
The IUPAC name of 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one (CID 159889737) is 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one.
What is the SMILES notation for 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one?
The canonical SMILES for 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one is CCC(=O)C(C)(C)CCc1ccc(C)cc1.
What is the InChIKey of 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one?
The InChIKey is IAWUGMHOFOHNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-5-14(16)15(3,4)11-10-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one?
4,4-dimethyl-6-(4-methylphenyl)hexan-3-one has a molecular weight of 218.34 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-(4-methylphenyl)hexan-3-one is sourced from PubChem (CID 159889737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).