ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C11H12O4 — CID 5317238

IUPACethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKeyWDKYDMULARNCIS-GQCTYLIASA-N
MW208.21 g/mol
LogP1.67
Rot. Bonds3

About ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 5317238) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID5317238
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Nameethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+
InChIKeyWDKYDMULARNCIS-GQCTYLIASA-N
XLogP1.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.67
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 5317238) is ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is WDKYDMULARNCIS-GQCTYLIASA-N. The full InChI is InChI=1S/C11H12O4/c1-2-15-11(14)6-4-8-3-5-9(12)10(13)7-8/h3-7,12-13H,2H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 208.21 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5317238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).