5-(2,5-dimethylphenyl)-6-methylheptan-2-one

C16H24O — CID 86148672

IUPAC5-(2,5-dimethylphenyl)-6-methylheptan-2-one
SMILESCC(=O)CCC(c1cc(C)ccc1C)C(C)C
InChIInChI=1S/C16H24O/c1-11(2)15(9-8-14(5)17)16-10-12(3)6-7-13(16)4/h6-7,10-11,15H,8-9H2,1-5H3
InChIKeySWMXZPGCYSKWRA-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.41
Rot. Bonds5

About 5-(2,5-dimethylphenyl)-6-methylheptan-2-one

5-(2,5-dimethylphenyl)-6-methylheptan-2-one (PubChem CID 86148672) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 5-(2,5-dimethylphenyl)-6-methylheptan-2-one.

Molecular Properties

Compound Name5-(2,5-dimethylphenyl)-6-methylheptan-2-one
PubChem CID86148672
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name5-(2,5-dimethylphenyl)-6-methylheptan-2-one
SMILESCC(=O)CCC(c1cc(C)ccc1C)C(C)C
InChIInChI=1S/C16H24O/c1-11(2)15(9-8-14(5)17)16-10-12(3)6-7-13(16)4/h6-7,10-11,15H,8-9H2,1-5H3
InChIKeySWMXZPGCYSKWRA-UHFFFAOYSA-N
XLogP4.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(5S)-5-(2-hydroxy-5-methylphenyl)-6-methylheptan-2-one
CID 14889909
3-(2,5-dimethylphenyl)-4-methylpentanamide
CID 82079612
3-(2,5-dimethylphenyl)-4-methylpentan-2-one
CID 135184841
5-(2,4-dimethylphenyl)heptan-2-one
CID 83927995
5-(2-fluoro-4-methylphenyl)hexan-2-one
CID 83925693
4-(2,5-dimethylphenyl)-4-hydroxybutanamide
CID 82112992
4-(2,5-dimethylphenyl)sulfanylbutan-2-one
CID 43226054
5-amino-5-(5-bromo-2-methylphenyl)pentan-2-one
CID 116940760
6-(2,5-dimethylphenyl)octan-3-one
CID 83928115
3-[1-(2,5-dimethylphenyl)ethylamino]propanamide
CID 43398362
3-chloro-N-[1-(2,5-dimethylphenyl)ethyl]propanamide
CID 17327223
1-(2,5-dimethylphenyl)-1-methoxypropan-2-one
CID 59492308

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylphenyl)-6-methylheptan-2-one?
The IUPAC name of 5-(2,5-dimethylphenyl)-6-methylheptan-2-one (CID 86148672) is 5-(2,5-dimethylphenyl)-6-methylheptan-2-one.
What is the SMILES notation for 5-(2,5-dimethylphenyl)-6-methylheptan-2-one?
The canonical SMILES for 5-(2,5-dimethylphenyl)-6-methylheptan-2-one is CC(=O)CCC(c1cc(C)ccc1C)C(C)C.
What is the InChIKey of 5-(2,5-dimethylphenyl)-6-methylheptan-2-one?
The InChIKey is SWMXZPGCYSKWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-11(2)15(9-8-14(5)17)16-10-12(3)6-7-13(16)4/h6-7,10-11,15H,8-9H2,1-5H3.
What are the key properties of 5-(2,5-dimethylphenyl)-6-methylheptan-2-one?
5-(2,5-dimethylphenyl)-6-methylheptan-2-one has a molecular weight of 232.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylphenyl)-6-methylheptan-2-one is sourced from PubChem (CID 86148672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).