3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal

C12H14O3 — CID 82470279

IUPAC3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)CC=O)c(C)c1C
InChIInChI=1S/C12H14O3/c1-8-9(2)12(15-3)5-4-10(8)11(14)6-7-13/h4-5,7H,6H2,1-3H3
InChIKeyAJDKXIXQJGINHF-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.08
Rot. Bonds4

About 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal

3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal (PubChem CID 82470279) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
PubChem CID82470279
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
SMILESCOc1ccc(C(=O)CC=O)c(C)c1C
InChIInChI=1S/C12H14O3/c1-8-9(2)12(15-3)5-4-10(8)11(14)6-7-13/h4-5,7H,6H2,1-3H3
InChIKeyAJDKXIXQJGINHF-UHFFFAOYSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.08
H-Bond Donors ≤ 50
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

3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
CID 91299135
2-amino-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82281637
2-methoxy-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 82053664
1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 82494135
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
3-amino-1-(4-methoxy-2,3-dimethylphenyl)-3-methylbutan-1-one
CID 116915741
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
CID 98700584
ethyl 5-(4-methoxy-2,3-dimethylphenyl)-5-oxopentanoate;methanamine
CID 143136874
2-[[2-(4-methoxy-2,3-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513642
N-(2-acetamidoethyl)-4-methoxy-2,3-dimethylbenzamide
CID 110763188
2-(cyclopentylamino)-1-(4-methoxy-2,3-dimethylphenyl)ethanone
CID 96677935
4-methoxy-2,3-dimethyl-N-prop-2-enylbenzamide
CID 110763144

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal?
The IUPAC name of 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal (CID 82470279) is 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal?
The canonical SMILES for 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal is COc1ccc(C(=O)CC=O)c(C)c1C.
What is the InChIKey of 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal?
The InChIKey is AJDKXIXQJGINHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-8-9(2)12(15-3)5-4-10(8)11(14)6-7-13/h4-5,7H,6H2,1-3H3.
What are the key properties of 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal?
3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal has a molecular weight of 206.24 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal is sourced from PubChem (CID 82470279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).