1-(3,5-dimethylphenyl)-3-methylhexan-1-one

C15H22O — CID 114968692

IUPAC1-(3,5-dimethylphenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O/c1-5-6-11(2)10-15(16)14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3
InChIKeyAOAJLKNNAZJIAK-UHFFFAOYSA-N
MW218.34 g/mol
LogP4.31
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-3-methylhexan-1-one

1-(3,5-dimethylphenyl)-3-methylhexan-1-one (PubChem CID 114968692) has the molecular formula C15H22O and a molecular weight of 218.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-methylhexan-1-one
PubChem CID114968692
Molecular FormulaC15H22O
Molecular Weight218.34 g/mol
Exact Mass218.17
IUPAC Name1-(3,5-dimethylphenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(C)cc(C)c1
InChIInChI=1S/C15H22O/c1-5-6-11(2)10-15(16)14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3
InChIKeyAOAJLKNNAZJIAK-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3,5-dimethylphenyl)-3-methylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzophenone
CID 3102
Acetophenone
CID 7410
Phylloquinone
CID 5284607
Vitamin K
CID 5280483
1-Phenyl-1-propanone
CID 7148
1-Phenyl-1,2-propanedione
CID 11363
Chalcone
CID 637760
Dibenzoylmethane
CID 8433
Tonalide
CID 89440
Benzil
CID 8651
Benzoylacetone
CID 7166
Phenylacetone
CID 7678

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-methylhexan-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-methylhexan-1-one (CID 114968692) is 1-(3,5-dimethylphenyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1cc(C)cc(C)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-methylhexan-1-one?
The InChIKey is AOAJLKNNAZJIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O/c1-5-6-11(2)10-15(16)14-8-12(3)7-13(4)9-14/h7-9,11H,5-6,10H2,1-4H3.
What are the key properties of 1-(3,5-dimethylphenyl)-3-methylhexan-1-one?
1-(3,5-dimethylphenyl)-3-methylhexan-1-one has a molecular weight of 218.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-methylhexan-1-one is sourced from PubChem (CID 114968692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).