ethyl 2-(3,4-dihydroxyphenyl)propanoate

C11H14O4 — CID 66702388

IUPACethyl 2-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H14O4/c1-3-15-11(14)7(2)8-4-5-9(12)10(13)6-8/h4-7,12-13H,3H2,1-2H3
InChIKeyONJQLSNNILRCTB-UHFFFAOYSA-N
MW210.23 g/mol
LogP1.76
Rot. Bonds3

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

ethyl 2-(3,4-dihydroxyphenyl)propanoate (PubChem CID 66702388) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is ethyl 2-(3,4-dihydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(3,4-dihydroxyphenyl)propanoate
PubChem CID66702388
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Nameethyl 2-(3,4-dihydroxyphenyl)propanoate
SMILESCCOC(=O)C(C)c1ccc(O)c(O)c1
InChIInChI=1S/C11H14O4/c1-3-15-11(14)7(2)8-4-5-9(12)10(13)6-8/h4-7,12-13H,3H2,1-2H3
InChIKeyONJQLSNNILRCTB-UHFFFAOYSA-N
XLogP1.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 2-(3,4-dihydroxyphenyl)butanoate
CID 139641530
ethyl 2-(3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 69387082
ethyl (2R,3R)-2-amino-3-deuterio-3-(3,4-dihydroxyphenyl)-3-hydroxypropanoate
CID 90467056
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
benzene-1,2,4-triol;diethyl 2-methylpropanedioate
CID 174557220
2-(3,4-dihydroxyphenyl)propanoic acid
CID 20848968
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-amino-2,3-dideuterio-3-(3,4-dihydroxyphenyl)hexanoate
CID 174998023
ethyl 2-(4-ethoxyphenyl)propanoate
CID 105479148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4-dihydroxyphenyl)propanoate?
The IUPAC name of ethyl 2-(3,4-dihydroxyphenyl)propanoate (CID 66702388) is ethyl 2-(3,4-dihydroxyphenyl)propanoate.
What is the SMILES notation for ethyl 2-(3,4-dihydroxyphenyl)propanoate?
The canonical SMILES for ethyl 2-(3,4-dihydroxyphenyl)propanoate is CCOC(=O)C(C)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 2-(3,4-dihydroxyphenyl)propanoate?
The InChIKey is ONJQLSNNILRCTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-15-11(14)7(2)8-4-5-9(12)10(13)6-8/h4-7,12-13H,3H2,1-2H3.
What are the key properties of ethyl 2-(3,4-dihydroxyphenyl)propanoate?
ethyl 2-(3,4-dihydroxyphenyl)propanoate has a molecular weight of 210.23 g/mol, XLogP of 1.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4-dihydroxyphenyl)propanoate is sourced from PubChem (CID 66702388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).