3-(3,4-dihydroxyphenyl)prop-1-en-1-one

C9H8O3 — CID 54070329

IUPAC3-(3,4-dihydroxyphenyl)prop-1-en-1-one
SMILESO=C=CCc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1,3-4,6,11-12H,2H2
InChIKeyUZANCIBZWJAEBP-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.03
Rot. Bonds2

About 3-(3,4-dihydroxyphenyl)prop-1-en-1-one

3-(3,4-dihydroxyphenyl)prop-1-en-1-one (PubChem CID 54070329) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)prop-1-en-1-one.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)prop-1-en-1-one
PubChem CID54070329
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-(3,4-dihydroxyphenyl)prop-1-en-1-one
SMILESO=C=CCc1ccc(O)c(O)c1
InChIInChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1,3-4,6,11-12H,2H2
InChIKeyUZANCIBZWJAEBP-UHFFFAOYSA-N
XLogP1.03
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 ≤ 51.03
H-Bond Donors ≤ 52
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': 'ketene', 'substructure': 'N/A'}

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Related Compounds

3-(3-fluoro-4-hydroxyphenyl)prop-1-en-1-one
CID 90805004
[4-(3-oxoprop-2-enyl)phenyl]boronic acid
CID 141257029
(E)-4-(3,4-dihydroxyphenyl)-2-methylbut-2-enamide
CID 66659236
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-(nitrosomethyl)benzene-1,2-diol
CID 54043215
2-[2-(3,4-dihydroxyphenyl)ethylideneamino]guanidine
CID 58854562
2-(4-hydroxy-3-phosphanylphenyl)acetaldehyde
CID 144598449
ethyl 2-cyano-4-(3,4-dihydroxyphenyl)but-2-enoate
CID 177307249
4-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,2-diol
CID 140650993
4-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]benzene-1,2-diol
CID 3027257
sodium (3,4-dihydroxyphenyl)methanesulfonate
CID 23706992
3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)prop-1-en-1-one?
The IUPAC name of 3-(3,4-dihydroxyphenyl)prop-1-en-1-one (CID 54070329) is 3-(3,4-dihydroxyphenyl)prop-1-en-1-one.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)prop-1-en-1-one?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)prop-1-en-1-one is O=C=CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)prop-1-en-1-one?
The InChIKey is UZANCIBZWJAEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-5-1-2-7-3-4-8(11)9(12)6-7/h1,3-4,6,11-12H,2H2.
What are the key properties of 3-(3,4-dihydroxyphenyl)prop-1-en-1-one?
3-(3,4-dihydroxyphenyl)prop-1-en-1-one has a molecular weight of 164.16 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)prop-1-en-1-one is sourced from PubChem (CID 54070329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).