3-(2-methoxyphenyl)-2-oxobutanoic acid

C11H12O4 — CID 70150557

IUPAC3-(2-methoxyphenyl)-2-oxobutanoic acid
SMILESCOc1ccccc1C(C)C(=O)C(=O)O
InChIInChI=1S/C11H12O4/c1-7(10(12)11(13)14)8-5-3-4-6-9(8)15-2/h3-7H,1-2H3,(H,13,14)
InChIKeyMKICDGZZXADTQN-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.45
Rot. Bonds4

About 3-(2-methoxyphenyl)-2-oxobutanoic acid

3-(2-methoxyphenyl)-2-oxobutanoic acid (PubChem CID 70150557) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-2-oxobutanoic acid.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-2-oxobutanoic acid
PubChem CID70150557
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name3-(2-methoxyphenyl)-2-oxobutanoic acid
SMILESCOc1ccccc1C(C)C(=O)C(=O)O
InChIInChI=1S/C11H12O4/c1-7(10(12)11(13)14)8-5-3-4-6-9(8)15-2/h3-7H,1-2H3,(H,13,14)
InChIKeyMKICDGZZXADTQN-UHFFFAOYSA-N
XLogP1.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
ethyl (2S)-2-(2-methoxyphenyl)propanoate
CID 129388209
benzhydryl (2S)-2-(2-methoxyphenyl)propanoate
CID 156776599
1-phenyl-2-(2,4,5-trimethoxyphenyl)propan-1-one
CID 69180019
(2R)-2-bromo-2-(2-methoxyphenyl)acetic acid
CID 129386979
2-[1-(2-methoxyphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 65060788
2-(5-fluoro-2-methoxyphenyl)propanoic acid
CID 79002336
1-(2,6-dimethoxyphenyl)-3-phenylbutane-1,2-dione
CID 175446131
3-(2-methoxyphenyl)-2-methyl-3-(methylamino)propanoic acid
CID 116953394
2-methoxyphenol;oxalic acid
CID 162319729
(2-tert-butylphenyl) (2R)-2-(2-methoxyphenyl)propanoate
CID 134922138
N-[1-(2-methoxyphenyl)ethyl]-N-methylbenzamide
CID 60736732

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-2-oxobutanoic acid?
The IUPAC name of 3-(2-methoxyphenyl)-2-oxobutanoic acid (CID 70150557) is 3-(2-methoxyphenyl)-2-oxobutanoic acid.
What is the SMILES notation for 3-(2-methoxyphenyl)-2-oxobutanoic acid?
The canonical SMILES for 3-(2-methoxyphenyl)-2-oxobutanoic acid is COc1ccccc1C(C)C(=O)C(=O)O.
What is the InChIKey of 3-(2-methoxyphenyl)-2-oxobutanoic acid?
The InChIKey is MKICDGZZXADTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(10(12)11(13)14)8-5-3-4-6-9(8)15-2/h3-7H,1-2H3,(H,13,14).
What are the key properties of 3-(2-methoxyphenyl)-2-oxobutanoic acid?
3-(2-methoxyphenyl)-2-oxobutanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-2-oxobutanoic acid is sourced from PubChem (CID 70150557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).