2-(4-methylphenyl)hexan-3-one

C13H18O — CID 83047098

IUPAC2-(4-methylphenyl)hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(C)cc1
InChIInChI=1S/C13H18O/c1-4-5-13(14)11(3)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3
InChIKeyJKAKEMWTMMUBMK-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.47
Rot. Bonds4

About 2-(4-methylphenyl)hexan-3-one

2-(4-methylphenyl)hexan-3-one (PubChem CID 83047098) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 2-(4-methylphenyl)hexan-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)hexan-3-one
PubChem CID83047098
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name2-(4-methylphenyl)hexan-3-one
SMILESCCCC(=O)C(C)c1ccc(C)cc1
InChIInChI=1S/C13H18O/c1-4-5-13(14)11(3)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3
InChIKeyJKAKEMWTMMUBMK-UHFFFAOYSA-N
XLogP3.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(dimethylamino)phenyl]hexan-3-one
CID 83048645
(2R)-2-(6-ethylnaphthalen-2-yl)hexan-3-one
CID 139352321
ethane;2-methylhexan-3-one;2-methyl-1-(4-methylphenyl)propan-1-one
CID 163265020
2-(4-methylphenyl)propanoyl chloride
CID 14946079
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
1-amino-1-(4-propan-2-ylphenyl)pentan-2-one
CID 154651058
(2R,3R)-2-hydroxy-3-[(4-methylphenyl)sulfonylmethyl]heptan-4-one
CID 100989847
5-(4-methylphenoxy)octan-4-one
CID 172616767
2-(2,6-difluorophenyl)hexan-3-one
CID 83046956
2-(4-aminophenyl)pentan-3-one
CID 130817117
2-[4-[2-(2-methyl-4-propoxyphenyl)ethynyl]phenyl]hexan-3-one
CID 161150482

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)hexan-3-one?
The IUPAC name of 2-(4-methylphenyl)hexan-3-one (CID 83047098) is 2-(4-methylphenyl)hexan-3-one.
What is the SMILES notation for 2-(4-methylphenyl)hexan-3-one?
The canonical SMILES for 2-(4-methylphenyl)hexan-3-one is CCCC(=O)C(C)c1ccc(C)cc1.
What is the InChIKey of 2-(4-methylphenyl)hexan-3-one?
The InChIKey is JKAKEMWTMMUBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-5-13(14)11(3)12-8-6-10(2)7-9-12/h6-9,11H,4-5H2,1-3H3.
What are the key properties of 2-(4-methylphenyl)hexan-3-one?
2-(4-methylphenyl)hexan-3-one has a molecular weight of 190.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)hexan-3-one is sourced from PubChem (CID 83047098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).