3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid

C12H14O5 — CID 116918171

IUPAC3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(C(=O)C(C)C(=O)O)cc1OC
InChIInChI=1S/C12H14O5/c1-7(12(14)15)11(13)8-4-5-9(16-2)10(6-8)17-3/h4-7H,1-3H3,(H,14,15)
InChIKeyRDKDPVDSTBFRQM-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.61
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid

3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid (PubChem CID 116918171) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
PubChem CID116918171
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid
SMILESCOc1ccc(C(=O)C(C)C(=O)O)cc1OC
InChIInChI=1S/C12H14O5/c1-7(12(14)15)11(13)8-4-5-9(16-2)10(6-8)17-3/h4-7H,1-3H3,(H,14,15)
InChIKeyRDKDPVDSTBFRQM-UHFFFAOYSA-N
XLogP1.61
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanenitrile
CID 34957180
2-bromo-1-(3,4-dimethoxyphenyl)-2-methoxyethanone
CID 19388505
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420
3,4-dimethoxybenzoic acid;methanol
CID 144580050
1-(3,4-dimethoxyphenyl)-3-(2-hydroxy-4,6-dimethoxy-3-methylphenyl)-2-methylpropane-1,3-dione
CID 10572339
2-methyl-3-oxo-3-(2,4,5-trimethoxyphenyl)propanoic acid
CID 116918258
3-(2-methoxy-5-methylphenyl)-2-methyl-3-oxopropanoic acid
CID 116918170
2-[2-methoxy-4-(2-methylpropanoyl)phenoxy]acetic acid
CID 154135736
1-(3,4-dimethoxyphenyl)-3-methylbutane-1,2-dione
CID 94686678
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
2-(4-carbamothioyl-2-methoxyphenoxy)propanoic acid
CID 55133621

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid (CID 116918171) is 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid is COc1ccc(C(=O)C(C)C(=O)O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid?
The InChIKey is RDKDPVDSTBFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-7(12(14)15)11(13)8-4-5-9(16-2)10(6-8)17-3/h4-7H,1-3H3,(H,14,15).
What are the key properties of 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid?
3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid has a molecular weight of 238.24 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 116918171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).