4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid

C14H18O4 — CID 116918457

IUPAC4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
SMILESCOc1c(C)cc(C(=O)CC(C)C(=O)O)cc1C
InChIInChI=1S/C14H18O4/c1-8-5-11(6-9(2)13(8)18-4)12(15)7-10(3)14(16)17/h5-6,10H,7H2,1-4H3,(H,16,17)
InChIKeyJWYJDNZYQDHLFB-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.61
Rot. Bonds5

About 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid

4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid (PubChem CID 116918457) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
PubChem CID116918457
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid
SMILESCOc1c(C)cc(C(=O)CC(C)C(=O)O)cc1C
InChIInChI=1S/C14H18O4/c1-8-5-11(6-9(2)13(8)18-4)12(15)7-10(3)14(16)17/h5-6,10H,7H2,1-4H3,(H,16,17)
InChIKeyJWYJDNZYQDHLFB-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 82401990
4-(4,5-dimethoxy-2-methylphenyl)-2-methyl-4-oxobutanoic acid
CID 116918432
1-(4-methoxy-3,5-dimethylphenyl)-3-methylsulfanylpropan-1-one
CID 116830914
2-cyclopropyl-1-(4-methoxy-3,5-dimethylphenyl)ethanone
CID 83057486
4,4,4-trifluoro-1-(4-methoxy-3,5-dimethylphenyl)butan-1-one
CID 83057195
(2S,3S)-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]-3-methylpentanoic acid
CID 120686080
4-[(4-methoxy-3,5-dimethylphenyl)methylamino]-2-methylbutanoic acid
CID 115220775
3-(2,5-dimethoxy-3-methylphenyl)-2-methylpropanoic acid
CID 117349142
3-methyl-1-(3,4,5-trimethoxyphenyl)butan-1-one
CID 93191215
3-(2-chloro-6-methoxy-3,5-dimethylphenyl)-2-methylpropanoic acid
CID 117395369
4-methoxy-3,5-dimethylbenzenecarbothioic S-acid
CID 116918890
3-cyclopropyl-2-[(4-methoxy-3,5-dimethylbenzoyl)amino]propanoic acid
CID 120689532

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid?
The IUPAC name of 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid (CID 116918457) is 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid is COc1c(C)cc(C(=O)CC(C)C(=O)O)cc1C.
What is the InChIKey of 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid?
The InChIKey is JWYJDNZYQDHLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-8-5-11(6-9(2)13(8)18-4)12(15)7-10(3)14(16)17/h5-6,10H,7H2,1-4H3,(H,16,17).
What are the key properties of 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid?
4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid has a molecular weight of 250.29 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxy-3,5-dimethylphenyl)-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 116918457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).