Metabolite acetaldehyde

Name
acetaldehyde
HMDB ID
HMDB00990
Description
Not Available
Structure
Thumb
CAS number
Not Available
Weight
Average: 44.0526
Monoisotopic: 44.02621475
Chemical Formula
C2H4O
InChI Key
IKHGUXGNUITLKF-UHFFFAOYSA-N
InChI
InChI=1S/C2H4O/c1-2-3/h2H,1H3
IUPAC Name
acetaldehyde
SMILES
CC=O
Reactions
Predicted Properties
PropertyValueSource
Water Solubility225.0 mg/mLALOGPS
logP-0.01ALOGPS
logP-0.38ChemAxon
logS0.71ALOGPS
pKa (Strongest Acidic)14.5ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.72 m3·mol-1ChemAxon
Polarizability4.48 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon