3-methyl-1-(3-methylphenyl)pentan-2-one

C13H18O — CID 62388886

IUPAC3-methyl-1-(3-methylphenyl)pentan-2-one
SMILESCCC(C)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C13H18O/c1-4-11(3)13(14)9-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyZUFQGMNSHIZRBO-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.15
Rot. Bonds4

About 3-methyl-1-(3-methylphenyl)pentan-2-one

3-methyl-1-(3-methylphenyl)pentan-2-one (PubChem CID 62388886) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-methyl-1-(3-methylphenyl)pentan-2-one.

Molecular Properties

Compound Name3-methyl-1-(3-methylphenyl)pentan-2-one
PubChem CID62388886
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-methyl-1-(3-methylphenyl)pentan-2-one
SMILESCCC(C)C(=O)Cc1cccc(C)c1
InChIInChI=1S/C13H18O/c1-4-11(3)13(14)9-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3
InChIKeyZUFQGMNSHIZRBO-UHFFFAOYSA-N
XLogP3.15
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 ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methoxy-1-(3-methylphenyl)butan-2-one
CID 79616168
1-ethoxy-1-hydroxy-3-(3-methylphenyl)propan-2-one
CID 129106791
2-[2-(3-methylphenyl)acetyl]propanedinitrile
CID 123474618
4-amino-1-(3-methylphenyl)pentan-2-one
CID 116555932
1-amino-3-methylpentan-2-one;2-methylpentane;(3-methylphenyl)methanol
CID 142121434
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
(2S,3S)-3-methyl-2-[[2-(3-methylphenyl)acetyl]amino]pentanoic acid
CID 55067991
azanium 2-(3-methylphenyl)acetate
CID 141323779
3-methyl-1-[4-(3-methylphenyl)phenyl]butan-2-one
CID 82541284
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
N-[4-(butan-2-ylamino)phenyl]-2-(3-methylphenyl)acetamide
CID 112980500
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-methylphenyl)pentan-2-one?
The IUPAC name of 3-methyl-1-(3-methylphenyl)pentan-2-one (CID 62388886) is 3-methyl-1-(3-methylphenyl)pentan-2-one.
What is the SMILES notation for 3-methyl-1-(3-methylphenyl)pentan-2-one?
The canonical SMILES for 3-methyl-1-(3-methylphenyl)pentan-2-one is CCC(C)C(=O)Cc1cccc(C)c1.
What is the InChIKey of 3-methyl-1-(3-methylphenyl)pentan-2-one?
The InChIKey is ZUFQGMNSHIZRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-4-11(3)13(14)9-12-7-5-6-10(2)8-12/h5-8,11H,4,9H2,1-3H3.
What are the key properties of 3-methyl-1-(3-methylphenyl)pentan-2-one?
3-methyl-1-(3-methylphenyl)pentan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-methylphenyl)pentan-2-one is sourced from PubChem (CID 62388886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).