1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one

C12H16O2 — CID 59036554

IUPAC1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1C(O)C(=O)C(C)C
InChIInChI=1S/C12H16O2/c1-8(2)11(13)12(14)10-7-5-4-6-9(10)3/h4-8,12,14H,1-3H3
InChIKeyDJNPIHVGZZQKPY-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.25
Rot. Bonds3

About 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one

1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one (PubChem CID 59036554) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one.

Molecular Properties

Compound Name1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
PubChem CID59036554
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one
SMILESCc1ccccc1C(O)C(=O)C(C)C
InChIInChI=1S/C12H16O2/c1-8(2)11(13)12(14)10-7-5-4-6-9(10)3/h4-8,12,14H,1-3H3
InChIKeyDJNPIHVGZZQKPY-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-4-(2-methylphenyl)pentan-3-one
CID 66769752
acetic acid;(2-methylphenyl)methanediol
CID 71361235
(3R)-3-(2-methylphenyl)butan-2-one
CID 90139628
4-methyl-2-(2-methylphenyl)-3-oxopentanenitrile
CID 43156731
2-(2-methylphenyl)propanamide;dihydrochloride
CID 162317897
(2R)-N-methyl-2-(2-methylphenyl)propanamide
CID 97305047
2-[hydroxy-(2-methylphenyl)methyl]-3-methylbutanoic acid
CID 62396840
2,4-dimethylpentan-3-one;toluene
CID 68919843
methyl 4-hydroxy-4-(2-methylphenyl)but-2-ynoate
CID 86096725
2-hydroxy-2-(2-methylphenyl)acetaldehyde
CID 22607874
[(1S)-1-(2-methylphenyl)ethyl] acetate
CID 102370508
[(1R)-1-(2-methylphenyl)ethyl] acetate
CID 11062959

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one?
The IUPAC name of 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one (CID 59036554) is 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one.
What is the SMILES notation for 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one?
The canonical SMILES for 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one is Cc1ccccc1C(O)C(=O)C(C)C.
What is the InChIKey of 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one?
The InChIKey is DJNPIHVGZZQKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-8(2)11(13)12(14)10-7-5-4-6-9(10)3/h4-8,12,14H,1-3H3.
What are the key properties of 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one?
1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one has a molecular weight of 192.26 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methyl-1-(2-methylphenyl)butan-2-one is sourced from PubChem (CID 59036554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).