1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one

C16H24O — CID 62901853

IUPAC1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
SMILESCc1ccc(CC(=O)CCC(C)(C)C)cc1C
InChIInChI=1S/C16H24O/c1-12-6-7-14(10-13(12)2)11-15(17)8-9-16(3,4)5/h6-7,10H,8-9,11H2,1-5H3
InChIKeyHTISSSMRJKUAGS-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.24
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one

1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one (PubChem CID 62901853) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
PubChem CID62901853
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one
SMILESCc1ccc(CC(=O)CCC(C)(C)C)cc1C
InChIInChI=1S/C16H24O/c1-12-6-7-14(10-13(12)2)11-15(17)8-9-16(3,4)5/h6-7,10H,8-9,11H2,1-5H3
InChIKeyHTISSSMRJKUAGS-UHFFFAOYSA-N
XLogP4.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-1-(3,4-dimethylphenyl)-4-methylpentan-2-one
CID 116581156
1-(3,4-dimethylphenyl)-5-methylhex-5-en-2-one
CID 114473536
3-amino-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
CID 116560222
1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606064
1-anilino-3-(3,4-dimethylphenyl)propan-2-one
CID 116555415
5-amino-1-(3,4-dimethylphenyl)-5-phenylpentan-2-one
CID 116570888
5-(2-aminoethyl)-1-(3,4-dimethylphenyl)octan-2-one
CID 116582921
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)propan-2-one
CID 55186208
6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
CID 10291911
1-(4-hydroxy-3-methylphenyl)pentan-2-one
CID 118271317
1-(3,4-dimethylphenyl)-3-propylsulfanylpropan-2-one
CID 65129763
3-(diethylamino)-1-(3,4-dimethylphenyl)-3-methylbutan-2-one
CID 79054218

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one (CID 62901853) is 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one is Cc1ccc(CC(=O)CCC(C)(C)C)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one?
The InChIKey is HTISSSMRJKUAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-12-6-7-14(10-13(12)2)11-15(17)8-9-16(3,4)5/h6-7,10H,8-9,11H2,1-5H3.
What are the key properties of 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one?
1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one has a molecular weight of 232.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 62901853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).