4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid

C14H18O3 — CID 159297724

IUPAC4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)c1c(C)cccc1C)C(=O)O
InChIInChI=1S/C14H18O3/c1-4-11(14(16)17)8-12(15)13-9(2)6-5-7-10(13)3/h5-7,11H,4,8H2,1-3H3,(H,16,17)
InChIKeyLSDMRPXXXLZBHZ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.99
Rot. Bonds5

About 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid

4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid (PubChem CID 159297724) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
PubChem CID159297724
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid
SMILESCCC(CC(=O)c1c(C)cccc1C)C(=O)O
InChIInChI=1S/C14H18O3/c1-4-11(14(16)17)8-12(15)13-9(2)6-5-7-10(13)3/h5-7,11H,4,8H2,1-3H3,(H,16,17)
InChIKeyLSDMRPXXXLZBHZ-UHFFFAOYSA-N
XLogP2.99
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(2,6-dimethylphenyl)-3-methyl-5-oxopentanoic acid
CID 24727249
2-bromo-1-(2,6-dimethylphenyl)ethanone
CID 14972767
2-[(2-methoxy-3-methylphenyl)methyl]butanoic acid
CID 169488668
(2S)-2-ethylbutanedioic acid
CID 6997245
1-(2-methyl-6-sulfanylphenyl)propan-1-one
CID 130776654
2-[[(2-methylbenzoyl)amino]methyl]butanoic acid
CID 65220541
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
2-[[(2,6-dimethylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 103925730
but-2-yne;ethane;bis(2-ethyl-4-oxo-4-(4-phenylphenyl)butanoic acid);prop-1-yne
CID 159398973
2-(2,3-dimethylphenyl)butanedioic acid
CID 70454411
2-(2-amino-6-methylbenzoyl)oxybutanoic acid
CID 64661796
CID 123134376
CID 123134376

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid?
The IUPAC name of 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid (CID 159297724) is 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid?
The canonical SMILES for 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid is CCC(CC(=O)c1c(C)cccc1C)C(=O)O.
What is the InChIKey of 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid?
The InChIKey is LSDMRPXXXLZBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-11(14(16)17)8-12(15)13-9(2)6-5-7-10(13)3/h5-7,11H,4,8H2,1-3H3,(H,16,17).
What are the key properties of 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid?
4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)-2-ethyl-4-oxobutanoic acid is sourced from PubChem (CID 159297724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).