3DMET: B00281

Universal description

 
Entry B00281
Name octane; n-octane
Formula C8H18
Weight 114.23
Canonical SMILES CCCCCCCC
InChI 1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
KEGG C01387
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 114.232
LogP(o/w) 5.3352
SlogP 3.3668
LogS -3.96318
SMR 3.905
TPSA (A2) 0
Number of rings 0
Number of atoms 26
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 25
   Single bonds 25
   Rotatable single bonds 5
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 155.625
ASA (A2) 374.585
VSA (A2) 191.99
Density 0.734021
Diameter 7
Dipole (debye) 0
Globularity 0.0482314
Potential energy (kcal/mol) -5.86458
   angle bend energy 0.956929
   electrostatic energy -1.77636e-15
   non-bond energy 7.31844
   out-of-plane energy 0
   solvation energy 2.17055
   bond stretch-bend energy -0.0761897
   torsion energy -14.8755
   Van del Waals energy 7.31844