4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde

C11H12O4 — CID 134869051

IUPAC4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
SMILESCOc1cc(C=O)c(CC=O)cc1OC
InChIInChI=1S/C11H12O4/c1-14-10-5-8(3-4-12)9(7-13)6-11(10)15-2/h4-7H,3H2,1-2H3
InChIKeyZQSVYXOPFLDIKY-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.26
Rot. Bonds5

About 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde

4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde (PubChem CID 134869051) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde.

Molecular Properties

Compound Name4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
PubChem CID134869051
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
SMILESCOc1cc(C=O)c(CC=O)cc1OC
InChIInChI=1S/C11H12O4/c1-14-10-5-8(3-4-12)9(7-13)6-11(10)15-2/h4-7H,3H2,1-2H3
InChIKeyZQSVYXOPFLDIKY-UHFFFAOYSA-N
XLogP1.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
CID 117317867
2-(isocyanatomethyl)-4,5-dimethoxybenzaldehyde
CID 117315279
2-[(3,4-dimethoxyphenyl)methyl]-4,5-dimethoxybenzaldehyde
CID 11034426
4,5-dimethoxy-2-(2-phenylpropyl)benzaldehyde
CID 87725227
ethane;2,4,5-trimethoxybenzaldehyde
CID 144606441
4-(hydroxymethyl)-2,5-dimethoxybenzaldehyde
CID 14545007
4-(fluoromethyl)-2,5-dimethoxybenzaldehyde
CID 84668094
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525
2-amino-4,5-dimethoxybenzaldehyde
CID 10888543
2-hydroxy-3-methoxy-5-(2-oxoethyl)benzaldehyde
CID 89289969
2-(4-bromo-2-chloro-5-methoxyphenyl)acetaldehyde
CID 83902189
2-[4-ethenyl-2-methoxy-5-(methylideneamino)phenyl]acetaldehyde
CID 143133373

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde?
The IUPAC name of 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde (CID 134869051) is 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde.
What is the SMILES notation for 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde?
The canonical SMILES for 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde is COc1cc(C=O)c(CC=O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde?
The InChIKey is ZQSVYXOPFLDIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-14-10-5-8(3-4-12)9(7-13)6-11(10)15-2/h4-7H,3H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde?
4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde has a molecular weight of 208.21 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde is sourced from PubChem (CID 134869051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).