3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal

C12H14O4 — CID 98700584

IUPAC3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
SMILESCOc1cc(C(=O)CC=O)c(OC)cc1C
InChIInChI=1S/C12H14O4/c1-8-6-12(16-3)9(7-11(8)15-2)10(14)4-5-13/h5-7H,4H2,1-3H3
InChIKeyPANNASUPAZXRMV-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.78
Rot. Bonds5

About 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal

3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal (PubChem CID 98700584) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
PubChem CID98700584
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal
SMILESCOc1cc(C(=O)CC=O)c(OC)cc1C
InChIInChI=1S/C12H14O4/c1-8-6-12(16-3)9(7-11(8)15-2)10(14)4-5-13/h5-7H,4H2,1-3H3
InChIKeyPANNASUPAZXRMV-UHFFFAOYSA-N
XLogP1.78
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
3-(4-methoxy-2,3-dimethylphenyl)-3-oxopropanal
CID 82470279
2,5-dimethoxy-4-methylbenzamide
CID 82491295
4-(2-methoxy-4,5-dimethylphenyl)-4-oxobutanoic acid
CID 82049173
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
3-methoxy-1-(2-methoxy-4,5-dimethylphenyl)propan-1-one
CID 82053835
2,5-dimethoxy-4-methylbenzoyl cyanide
CID 116918983
3-(2-fluoro-5-iodo-4-methoxyphenyl)-3-oxopropanal
CID 88989326
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
3-(2-hydroxy-3,4-dimethoxyphenyl)-3-oxopropanal
CID 91299135
2-bromo-1-(4,5-dimethoxy-2-methylphenyl)ethanone
CID 15643655
2-(2-hydroxyethylamino)-1-(4-methoxy-2,5-dimethylphenyl)ethanone
CID 98015033

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal?
The IUPAC name of 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal (CID 98700584) is 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal.
What is the SMILES notation for 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal?
The canonical SMILES for 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal is COc1cc(C(=O)CC=O)c(OC)cc1C.
What is the InChIKey of 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal?
The InChIKey is PANNASUPAZXRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-8-6-12(16-3)9(7-11(8)15-2)10(14)4-5-13/h5-7H,4H2,1-3H3.
What are the key properties of 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal?
3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal has a molecular weight of 222.24 g/mol, XLogP of 1.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-4-methylphenyl)-3-oxopropanal is sourced from PubChem (CID 98700584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).