3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal

C11H12O5 — CID 91299135

IUPAC3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)CC=O)c(O)c1OC
InChIInChI=1S/C11H12O5/c1-15-9-4-3-7(8(13)5-6-12)10(14)11(9)16-2/h3-4,6,14H,5H2,1-2H3
InChIKeyZOWDEIQSYXTSRR-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.18
Rot. Bonds5

About 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal

3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal (PubChem CID 91299135) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
PubChem CID91299135
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)CC=O)c(O)c1OC
InChIInChI=1S/C11H12O5/c1-15-9-4-3-7(8(13)5-6-12)10(14)11(9)16-2/h3-4,6,14H,5H2,1-2H3
InChIKeyZOWDEIQSYXTSRR-UHFFFAOYSA-N
XLogP1.18
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
CID 82470279
1-(2-hydroxy-3,4-dimethoxyphenyl)but-2-en-1-one
CID 70517887
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
2-(3,5-dichloro-4-pyridinyl)-1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 24829338
1-(2-hydroxy-3,4-dimethoxyphenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 71440077
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
(Z)-1-(2-hydroxy-3,4-dimethoxyphenyl)-3-phenylprop-2-en-1-one
CID 92529821
(2,4-dihydroxyphenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 66596654
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
1-(2,3-dimethoxyphenyl)-3-(1-hydroxynaphthalen-2-yl)propane-1,3-dione
CID 141317727
(2-fluorophenyl)-(2-hydroxy-3,4-dimethoxyphenyl)methanone
CID 15750347
1-(2-hydroxy-4-methoxy-3-methylphenyl)butan-1-one
CID 13287046

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal?
The IUPAC name of 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal (CID 91299135) is 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal?
The canonical SMILES for 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal is COc1ccc(C(=O)CC=O)c(O)c1OC.
What is the InChIKey of 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal?
The InChIKey is ZOWDEIQSYXTSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-15-9-4-3-7(8(13)5-6-12)10(14)11(9)16-2/h3-4,6,14H,5H2,1-2H3.
What are the key properties of 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal?
3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal has a molecular weight of 224.21 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal is sourced from PubChem (CID 91299135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).