3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid

C12H14O4 — CID 116918170

IUPAC3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(C)cc1C(=O)C(C)C(=O)O
InChIInChI=1S/C12H14O4/c1-7-4-5-10(16-3)9(6-7)11(13)8(2)12(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyOSJFDFSHADEJEQ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.91
Rot. Bonds4

About 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid

3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid (PubChem CID 116918170) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
PubChem CID116918170
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(C)cc1C(=O)C(C)C(=O)O
InChIInChI=1S/C12H14O4/c1-7-4-5-10(16-3)9(6-7)11(13)8(2)12(14)15/h4-6,8H,1-3H3,(H,14,15)
InChIKeyOSJFDFSHADEJEQ-UHFFFAOYSA-N
XLogP1.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
2,3-dichloro-1-(2-methoxy-5-methylphenyl)propan-1-one
CID 82118567
2-hydroxy-1-(2-methoxy-5-methylphenyl)butan-1-one
CID 103452969
(2R)-2-[(2-methoxy-5-methylbenzoyl)amino]-3-methylbutanoic acid
CID 79010669
4-methoxy-1-(2-methoxy-5-methylphenyl)-2-methylbutan-1-one
CID 115807525
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
CID 116918171
2-methoxy-1-(2-methoxy-5-methylphenyl)-3,3-dimethylbutan-1-one
CID 116709606
2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
3-(2-methoxy-4-methylphenyl)-2-methylpropanoic acid
CID 82611587
6-amino-1-(2-methoxy-5-methylphenyl)-2-methylheptan-1-one
CID 116574340
2-methoxy-1-(2-methoxy-5-methylphenyl)pentan-1-one
CID 116708118
ethane;(2-methoxy-5-methylphenyl)-phosphanylmethanone
CID 142095957

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid (CID 116918170) is 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid is COc1ccc(C)cc1C(=O)C(C)C(=O)O.
What is the InChIKey of 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is OSJFDFSHADEJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-7-4-5-10(16-3)9(6-7)11(13)8(2)12(14)15/h4-6,8H,1-3H3,(H,14,15).
What are the key properties of 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid?
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 222.24 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 116918170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).