4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde

C12H14O4 — CID 117317867

IUPAC4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
SMILESCOc1cc(C=O)c(CCC=O)cc1OC
InChIInChI=1S/C12H14O4/c1-15-11-6-9(4-3-5-13)10(8-14)7-12(11)16-2/h5-8H,3-4H2,1-2H3
InChIKeyGKRSJPSLRRKXHK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.65
Rot. Bonds6

About 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde

4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde (PubChem CID 117317867) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde.

Molecular Properties

Compound Name4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
PubChem CID117317867
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde
SMILESCOc1cc(C=O)c(CCC=O)cc1OC
InChIInChI=1S/C12H14O4/c1-15-11-6-9(4-3-5-13)10(8-14)7-12(11)16-2/h5-8H,3-4H2,1-2H3
InChIKeyGKRSJPSLRRKXHK-UHFFFAOYSA-N
XLogP1.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dimethoxy-2-(2-oxoethyl)benzaldehyde
CID 134869051
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
3-(2-bromo-5-methoxy-4-methylphenyl)propanal
CID 117395582
3-(2-hydroxy-5-methoxy-4-methylphenyl)propanal
CID 117284468
4-[2-(dimethylamino)ethyl]-2,5-dimethoxybenzaldehyde
CID 141409566
3-(2,5-difluoro-4-methoxyphenyl)propanal
CID 73014070
2-(benzenesulfonylmethyl)-4,5-dimethoxybenzaldehyde
CID 102531525

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde?
The IUPAC name of 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde (CID 117317867) is 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde.
What is the SMILES notation for 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde?
The canonical SMILES for 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde is COc1cc(C=O)c(CCC=O)cc1OC.
What is the InChIKey of 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde?
The InChIKey is GKRSJPSLRRKXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-15-11-6-9(4-3-5-13)10(8-14)7-12(11)16-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde?
4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(3-oxopropyl)benzaldehyde is sourced from PubChem (CID 117317867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).