1-(2,4,5-trimethylphenyl)butan-1-one

C13H18O — CID 55269935

IUPAC1-(2,4,5-trimethylphenyl)butan-1-one
SMILESCCCC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C13H18O/c1-5-6-13(14)12-8-10(3)9(2)7-11(12)4/h7-8H,5-6H2,1-4H3
InChIKeyVUOUXJWTWCSZQP-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.59
Rot. Bonds3

About 1-(2,4,5-trimethylphenyl)butan-1-one

1-(2,4,5-trimethylphenyl)butan-1-one (PubChem CID 55269935) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-(2,4,5-trimethylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2,4,5-trimethylphenyl)butan-1-one
PubChem CID55269935
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-(2,4,5-trimethylphenyl)butan-1-one
SMILESCCCC(=O)c1cc(C)c(C)cc1C
InChIInChI=1S/C13H18O/c1-5-6-13(14)12-8-10(3)9(2)7-11(12)4/h7-8H,5-6H2,1-4H3
InChIKeyVUOUXJWTWCSZQP-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4,5-trimethylphenyl)nonan-1-one
CID 112698850
1-(4-hydroxy-2,5-dimethylphenyl)butan-1-one
CID 81251881
3-amino-1-(2,4,5-trimethylphenyl)propan-1-one
CID 82281454
3-sulfanyl-1-(2,4,5-trimethylphenyl)propan-1-one
CID 116830773
5-oxo-5-(2,4,5-trimethylphenyl)pentanoic acid
CID 24727183
2-(dipropylamino)-1-(2,4,5-trimethylphenyl)ethanone
CID 43219591
2-propylsulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 43802074
7-amino-1-(2,4,5-trimethylphenyl)heptan-1-one
CID 116551392
1-(2,3-diethyl-7-methylquinoxalin-6-yl)butan-1-one
CID 23041914
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
1-(2-chloro-4,5-dimethylphenyl)pentan-1-one
CID 83957886
1-(4-methoxy-2,3,5-trimethylphenyl)butan-1-one
CID 82053774

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trimethylphenyl)butan-1-one?
The IUPAC name of 1-(2,4,5-trimethylphenyl)butan-1-one (CID 55269935) is 1-(2,4,5-trimethylphenyl)butan-1-one.
What is the SMILES notation for 1-(2,4,5-trimethylphenyl)butan-1-one?
The canonical SMILES for 1-(2,4,5-trimethylphenyl)butan-1-one is CCCC(=O)c1cc(C)c(C)cc1C.
What is the InChIKey of 1-(2,4,5-trimethylphenyl)butan-1-one?
The InChIKey is VUOUXJWTWCSZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-5-6-13(14)12-8-10(3)9(2)7-11(12)4/h7-8H,5-6H2,1-4H3.
What are the key properties of 1-(2,4,5-trimethylphenyl)butan-1-one?
1-(2,4,5-trimethylphenyl)butan-1-one has a molecular weight of 190.29 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trimethylphenyl)butan-1-one is sourced from PubChem (CID 55269935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).