(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

C9H8O4 — CID 689043

IUPAC(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKeyQAIPRVGONGVQAS-DUXPYHPUSA-N
MW180.16 g/mol
LogP1.20
Rot. Bonds2

About (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid

(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (PubChem CID 689043) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
PubChem CID689043
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+
InChIKeyQAIPRVGONGVQAS-DUXPYHPUSA-N
XLogP1.20
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enoic acid;formic acid
CID 175480823
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
3-[3-[5-(2-carboxyethenyl)-2-hydroxyphenyl]-4-hydroxyphenyl]prop-2-enoic acid
CID 73319213
acetyl acetate;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(3,4-dimethylphenyl)prop-2-enoic acid
CID 158191432
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid;(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid;2-methoxy-4-[(E)-prop-1-enyl]phenol
CID 161331939
(E)-3-(3-hydroxy-4-nitrosophenyl)prop-2-enoic acid
CID 88958363
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185
(2S,3S)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66859437
(2R,3R)-2,3-bis[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxybutanedioic acid
CID 66860062
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid (CID 689043) is (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
The InChIKey is QAIPRVGONGVQAS-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid?
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 689043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).