ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate

C11H12O5 — CID 117321438

IUPACethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(O)c(O)c1
InChIInChI=1S/C11H12O5/c1-3-16-11(15)10(14)7-4-6(2)9(13)8(12)5-7/h4-5,12-13H,3H2,1-2H3
InChIKeyHJJUVXPYACPXAX-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.15
Rot. Bonds3

About ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate

ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate (PubChem CID 117321438) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
PubChem CID117321438
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Nameethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C)c(O)c(O)c1
InChIInChI=1S/C11H12O5/c1-3-16-11(15)10(14)7-4-6(2)9(13)8(12)5-7/h4-5,12-13H,3H2,1-2H3
InChIKeyHJJUVXPYACPXAX-UHFFFAOYSA-N
XLogP1.15
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117466588
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
methyl 2-(4-hydroxy-3,5-dimethylphenyl)-2-oxoacetate
CID 130033605
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
ethyl 2-(2-fluoro-4-hydroxy-5-methylphenyl)-2-oxoacetate
CID 117324826

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate (CID 117321438) is ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(C)c(O)c(O)c1.
What is the InChIKey of ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate?
The InChIKey is HJJUVXPYACPXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-3-16-11(15)10(14)7-4-6(2)9(13)8(12)5-7/h4-5,12-13H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate?
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate has a molecular weight of 224.21 g/mol, XLogP of 1.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate is sourced from PubChem (CID 117321438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).