3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

C23H20O10 — CID 69114202

IUPAC3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O)cc1.O=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H8O3.C7H6O4.C7H6O3/c10-8-4-1-7(2-5-8)3-6-9(11)12;8-5-2-1-4(7(10)11)3-6(5)9;8-6-3-1-5(2-4-6)7(9)10/h1-6,10H,(H,11,12);1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/b6-3+;;
InChIKeyYAXRQLGCAYPTJL-RRHCXGJISA-N
MW456.40 g/mol
LogP3.38
Rot. Bonds4

About 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 69114202) has the molecular formula C23H20O10 and a molecular weight of 456.40 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID69114202
Molecular FormulaC23H20O10
Molecular Weight456.40 g/mol
Exact Mass456.11
IUPAC Name3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O)cc1.O=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc(O)cc1
InChIInChI=1S/C9H8O3.C7H6O4.C7H6O3/c10-8-4-1-7(2-5-8)3-6-9(11)12;8-5-2-1-4(7(10)11)3-6(5)9;8-6-3-1-5(2-4-6)7(9)10/h1-6,10H,(H,11,12);1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/b6-3+;;
InChIKeyYAXRQLGCAYPTJL-RRHCXGJISA-N
XLogP3.38
TPSA192.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.40
LogP ≤ 53.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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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Related Compounds

(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
benzene;3,4-dihydroxybenzoic acid
CID 175073097
bis(3,4-dihydroxybenzoic acid);zirconium
CID 23558402
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
4-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxybenzoic acid
CID 67700859
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid (CID 69114202) is 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(O)cc1.O=C(O)c1ccc(O)c(O)c1.O=C(O)c1ccc(O)cc1.
What is the InChIKey of 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is YAXRQLGCAYPTJL-RRHCXGJISA-N. The full InChI is InChI=1S/C9H8O3.C7H6O4.C7H6O3/c10-8-4-1-7(2-5-8)3-6-9(11)12;8-5-2-1-4(7(10)11)3-6(5)9;8-6-3-1-5(2-4-6)7(9)10/h1-6,10H,(H,11,12);1-3,8-9H,(H,10,11);1-4,8H,(H,9,10)/b6-3+;;.
What are the key properties of 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 456.40 g/mol, XLogP of 3.38, 4 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 69114202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).