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

C13H16O4 — CID 82049173

IUPAC4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(C)c(C)cc1C(=O)CCC(=O)O
InChIInChI=1S/C13H16O4/c1-8-6-10(11(14)4-5-13(15)16)12(17-3)7-9(8)2/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyVLKRHDMOZVGEEW-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.36
Rot. Bonds5

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

4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 82049173) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
PubChem CID82049173
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
SMILESCOc1cc(C)c(C)cc1C(=O)CCC(=O)O
InChIInChI=1S/C13H16O4/c1-8-6-10(11(14)4-5-13(15)16)12(17-3)7-9(8)2/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyVLKRHDMOZVGEEW-UHFFFAOYSA-N
XLogP2.36
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
4-(2-methoxy-4-sulfanylphenyl)-4-oxobutanoic acid
CID 19884844
4-(4-fluoro-2-methoxyphenyl)-4-oxobutanoic acid
CID 177184211
4-(2,3-dihydroxy-5-methoxy-4-methylphenyl)-4-oxobutanoic acid
CID 162958445
4-(2-ethoxy-4,5-dimethoxyphenyl)-4-oxobutanoic acid
CID 21430095
1-(4-methoxy-2,5-dimethylphenyl)pentane-1,4-dione
CID 94686157
3-(tert-butylamino)-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 94275913
3-amino-1-(5-chloro-2-methoxy-4-methylphenyl)propan-1-one
CID 82288095
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
methyl 4-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanoate
CID 116919180

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid (CID 82049173) is 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid is COc1cc(C)c(C)cc1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is VLKRHDMOZVGEEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-10(11(14)4-5-13(15)16)12(17-3)7-9(8)2/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid?
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 82049173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).