3DMET: B02241

Universal description

 
Entry B02241
Name sterculic acid
Formula C19H34O2
Weight 294.476
Canonical SMILES CCCCCCCCC1=C(CCCCCCCC(=O)O)C1
InChI 1/C19H34O2/c1-2-3-4-5-7-10-13-17-16-18(17)14-11-8-6-9-12-15-19(20)21/h2-16H2,1H3,(H,20,21)
KEGG C08366
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 294.479
LogP(o/w) 5.78
SlogP 6.2526
LogS -6.72288
SMR 8.95908
TPSA (A2) 37.3
Number of rings 1
Number of atoms 55
   Chiral atoms 0
   H-bond acceptor 2
   H-bond donor 2
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 21
Number of bonds 55
   Single bonds 53
   Rotatable single bonds 15
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 345.5
ASA (A2) 695.488
VSA (A2) 411.2
Density 0.852327
Diameter 18
Dipole (debye) 0.491406
Globularity 0.0183571
Potential energy (kcal/mol) 18.9118
   angle bend energy 9.32057
   electrostatic energy -10.9388
   non-bond energy 8.54726
   out-of-plane energy 5.98458
   solvation energy -5.90725
   bond stretch-bend energy -0.278907
   torsion energy -6.67751
   Van del Waals energy 19.4861