1-(2,3,6-trimethylphenyl)butan-2-one

C13H18O — CID 583459

IUPAC1-(2,3,6-trimethylphenyl)butan-2-one
SMILESCCC(=O)Cc1c(C)ccc(C)c1C
InChIInChI=1S/C13H18O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h6-7H,5,8H2,1-4H3
InChIKeyBWOLPMJHUMORCW-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.13
Rot. Bonds3

About 1-(2,3,6-trimethylphenyl)butan-2-one

1-(2,3,6-trimethylphenyl)butan-2-one (PubChem CID 583459) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2,3,6-trimethylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(2,3,6-trimethylphenyl)butan-2-one
PubChem CID583459
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2,3,6-trimethylphenyl)butan-2-one
SMILESCCC(=O)Cc1c(C)ccc(C)c1C
InChIInChI=1S/C13H18O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h6-7H,5,8H2,1-4H3
InChIKeyBWOLPMJHUMORCW-UHFFFAOYSA-N
XLogP3.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081
1,2-diethyl-3,4-dimethylbenzene
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1-chloro-3-[2-(chloromethyl)-6-methylphenyl]propan-2-one
CID 131294965
2-(6-bromo-2,3-dimethylphenyl)acetic acid
CID 84703622
2-ethyl-3,4-dimethylbenzoic acid
CID 58433951
1-(3-bromo-2,6-dimethylphenyl)-3-[ethyl(propyl)amino]propan-2-one
CID 158899698
1-(2-bromo-6-methylphenyl)-3-chloropropan-2-one
CID 130766658
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
1-(2,3,4-trimethylphenyl)propan-1-one
CID 19901190
ethyl 2-[3-(chloromethyl)-2,6-dimethylphenyl]acetate
CID 171019746
2-amino-3-(2,3,6-trimethylphenyl)propanoic acid
CID 122505443
6-phenyl-1-(2,3,6-trimethylphenyl)hexa-3,5-dien-2-one
CID 174174246

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,6-trimethylphenyl)butan-2-one?
The IUPAC name of 1-(2,3,6-trimethylphenyl)butan-2-one (CID 583459) is 1-(2,3,6-trimethylphenyl)butan-2-one.
What is the SMILES notation for 1-(2,3,6-trimethylphenyl)butan-2-one?
The canonical SMILES for 1-(2,3,6-trimethylphenyl)butan-2-one is CCC(=O)Cc1c(C)ccc(C)c1C.
What is the InChIKey of 1-(2,3,6-trimethylphenyl)butan-2-one?
The InChIKey is BWOLPMJHUMORCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-5-12(14)8-13-10(3)7-6-9(2)11(13)4/h6-7H,5,8H2,1-4H3.
What are the key properties of 1-(2,3,6-trimethylphenyl)butan-2-one?
1-(2,3,6-trimethylphenyl)butan-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,6-trimethylphenyl)butan-2-one is sourced from PubChem (CID 583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).