3-(3,5-dihydroxyphenyl)prop-2-enal

C9H8O3 — CID 54245519

IUPAC3-(3,5-dihydroxyphenyl)prop-2-enal
SMILESO=CC=Cc1cc(O)cc(O)c1
InChIInChI=1S/C9H8O3/c10-3-1-2-7-4-8(11)6-9(12)5-7/h1-6,11-12H
InChIKeyQTQOGQXNGNAZFE-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.31
Rot. Bonds2

About 3-(3,5-dihydroxyphenyl)prop-2-enal

3-(3,5-dihydroxyphenyl)prop-2-enal (PubChem CID 54245519) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-(3,5-dihydroxyphenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3,5-dihydroxyphenyl)prop-2-enal
PubChem CID54245519
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-(3,5-dihydroxyphenyl)prop-2-enal
SMILESO=CC=Cc1cc(O)cc(O)c1
InChIInChI=1S/C9H8O3/c10-3-1-2-7-4-8(11)6-9(12)5-7/h1-6,11-12H
InChIKeyQTQOGQXNGNAZFE-UHFFFAOYSA-N
XLogP1.31
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dihydroxyphenyl)prop-2-enal?
The IUPAC name of 3-(3,5-dihydroxyphenyl)prop-2-enal (CID 54245519) is 3-(3,5-dihydroxyphenyl)prop-2-enal.
What is the SMILES notation for 3-(3,5-dihydroxyphenyl)prop-2-enal?
The canonical SMILES for 3-(3,5-dihydroxyphenyl)prop-2-enal is O=CC=Cc1cc(O)cc(O)c1.
What is the InChIKey of 3-(3,5-dihydroxyphenyl)prop-2-enal?
The InChIKey is QTQOGQXNGNAZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-3-1-2-7-4-8(11)6-9(12)5-7/h1-6,11-12H.
What are the key properties of 3-(3,5-dihydroxyphenyl)prop-2-enal?
3-(3,5-dihydroxyphenyl)prop-2-enal has a molecular weight of 164.16 g/mol, XLogP of 1.31, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dihydroxyphenyl)prop-2-enal is sourced from PubChem (CID 54245519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).