3DMET: B01155

Universal description

 
Entry B01155
Name Acetaldehyde; Ethanal
Formula C2H4O
Weight 44.0262
Canonical SMILES CC=O
InChI 1/C2H4O/c1-2-3/h2H,1H3
CASRN® 75-07-0
COMPOUND C00084
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 44.053
LogP(o/w) 0.171
SlogP 0.2052
LogS 0.36955
SMR 1.1738
TPSA (A2) 17.07
Number of rings 0
Number of atoms 7
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 3
Number of bonds 6
   Single bonds 5
   Rotatable single bonds 0
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 51.25
ASA (A2) 183.947
VSA (A2) 71.5137
Density 0.859571
Diameter 2
Dipole (debye) 0.772712
Globularity 0.189753
Potential energy (kcal/mol) 3.18158
   angle bend energy 1.27268
   electrostatic energy -8.88178e-16
   non-bond energy 0.267595
   out-of-plane energy 0
   solvation energy -7.22304
   bond stretch-bend energy 0.0673405
   torsion energy 1.43556
   Van del Waals energy 0.267595

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry