3-(3-hydroxyphenyl)-3-oxopropanal

C9H8O3 — CID 115012898

IUPAC3-(3-hydroxyphenyl)-3-oxopropanal
SMILESO=CCC(=O)c1cccc(O)c1
InChIInChI=1S/C9H8O3/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,5-6,11H,4H2
InChIKeyZNELEBADQOEPHP-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.16
Rot. Bonds3

About 3-(3-hydroxyphenyl)-3-oxopropanal

3-(3-hydroxyphenyl)-3-oxopropanal (PubChem CID 115012898) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-(3-hydroxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(3-hydroxyphenyl)-3-oxopropanal
PubChem CID115012898
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name3-(3-hydroxyphenyl)-3-oxopropanal
SMILESO=CCC(=O)c1cccc(O)c1
InChIInChI=1S/C9H8O3/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,5-6,11H,4H2
InChIKeyZNELEBADQOEPHP-UHFFFAOYSA-N
XLogP1.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-diol;3-oxopropanoic acid
CID 138611766
[2-(3-hydroxyphenyl)-2-oxoethyl]azanium chloride
CID 90358317
1,2-bis(3-hydroxyphenyl)ethane-1,2-dione
CID 13158606
sodium;hydride;3-oxo-3-phenylpropanal
CID 173206962
3-(3-ethoxyphenyl)-3-oxopropanal
CID 55266464
1-(3-hydroxyphenyl)-3,3-dimethylbutan-1-one
CID 68669606
N-ethyl-N-[3-(3-oxopropanoyl)phenyl]acetamide
CID 131881488
CID 66671873
CID 66671873
CID 174830791
CID 174830791
3-hydroxybenzoic acid;hydrochloride
CID 118389750
benzene-1,3-diol;benzoic acid
CID 53446063
benzene-1,3-diol;butanal
CID 158563100

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxyphenyl)-3-oxopropanal?
The IUPAC name of 3-(3-hydroxyphenyl)-3-oxopropanal (CID 115012898) is 3-(3-hydroxyphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(3-hydroxyphenyl)-3-oxopropanal?
The canonical SMILES for 3-(3-hydroxyphenyl)-3-oxopropanal is O=CCC(=O)c1cccc(O)c1.
What is the InChIKey of 3-(3-hydroxyphenyl)-3-oxopropanal?
The InChIKey is ZNELEBADQOEPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-5-4-9(12)7-2-1-3-8(11)6-7/h1-3,5-6,11H,4H2.
What are the key properties of 3-(3-hydroxyphenyl)-3-oxopropanal?
3-(3-hydroxyphenyl)-3-oxopropanal has a molecular weight of 164.16 g/mol, XLogP of 1.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxyphenyl)-3-oxopropanal is sourced from PubChem (CID 115012898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).