ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate

C10H12O5 — CID 69387082

IUPACethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12O5/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5,9,11-13H,2H2,1H3
InChIKeyYEHYMGDHRVHYQC-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.69
Rot. Bonds3

About ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate

ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate (PubChem CID 69387082) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
PubChem CID69387082
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Nameethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C10H12O5/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5,9,11-13H,2H2,1H3
InChIKeyYEHYMGDHRVHYQC-UHFFFAOYSA-N
XLogP0.69
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2R)-2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 66617202
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
propyl 2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetate
CID 22283713
ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 90467056
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189
ethyl (2S)-2-(4-tert-butylphenyl)-2-hydroxyacetate
CID 94376486
ethyl 2-(3-fluoro-4-methylphenyl)-2-hydroxyacetate
CID 63648295
ethyl (2R)-2-hydroxy-2-(4-propan-2-ylphenyl)acetate
CID 12717588
ethyl (2S)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[methyl(propyl)amino]propanoate
CID 139626816
propyl 2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)acetate
CID 54017082
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate (CID 69387082) is ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
The InChIKey is YEHYMGDHRVHYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5,9,11-13H,2H2,1H3.
What are the key properties of ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate?
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate has a molecular weight of 212.20 g/mol, XLogP of 0.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 69387082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).