Metabolite 3,4-Dimethoxybenzeneacetaldehyde
- Name
- 3,4-Dimethoxybenzeneacetaldehyde
- Description
- Not Available
- Structure
- Synonyms
- (3,4-Dimethoxyphenyl)acetaldehyde / 2-(3,4-dimethoxyphenyl)acetaldehyde
- UNII
- CS521IRB51
- CAS number
- Not Available
- Weight
- Average: 180.203
Monoisotopic: 180.078644246 - Chemical Formula
- C10H12O3
- InChI Key
- RIVVYJWUHXMGSK-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H12O3/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,6-7H,5H2,1-2H3
- IUPAC Name
- 2-(3,4-dimethoxyphenyl)acetaldehyde
- SMILES
- COC1=C(OC)C=C(CC=O)C=C1
- Reactions
- Arverapamil 3,4-Dimethoxybenzeneacetaldehyde
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 146.6590608 predictedDarkChem Lite v0.1.0 [M-H]- 148.0725608 predictedDarkChem Lite v0.1.0 [M-H]- 133.05243 predictedDeepCCS 1.0 (2019) [M+H]+ 147.5226608 predictedDarkChem Lite v0.1.0 [M+H]+ 149.1317608 predictedDarkChem Lite v0.1.0 [M+H]+ 136.87978 predictedDeepCCS 1.0 (2019) [M+Na]+ 147.2556608 predictedDarkChem Lite v0.1.0 [M+Na]+ 148.3708608 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.19896 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 72075
- ZINC
- ZINC000002581086
- Predicted Properties
Property Value Source logP 1.14 Chemaxon pKa (Strongest Acidic) 14.54 Chemaxon pKa (Strongest Basic) -4.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 35.53 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 49.37 m3·mol-1 Chemaxon Polarizability 18.77 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon