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

C10H10O4 — CID 689075

IUPACmethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChIKeyOCNYGKNIVPVPPX-HWKANZROSA-N
MW194.19 g/mol
LogP1.28
Rot. Bonds2

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

methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 689075) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID689075
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Namemethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChIKeyOCNYGKNIVPVPPX-HWKANZROSA-N
XLogP1.28
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.28
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 methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 689075) is methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is OCNYGKNIVPVPPX-HWKANZROSA-N. The full InChI is InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 194.19 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 689075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).