3DMET: B00281

Universal description

 
Entry B00281
Name Octane; n-Octane
Formula C8H18
Weight 114.141
Canonical SMILES CCCCCCCC
InChI 1/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
CASRN® 111-65-9
COMPOUND C01387
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

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) 159.625
ASA (A2) 370.337
VSA (A2) 194.438
Density 0.715627
Diameter 7
Dipole (debye) 0
Globularity 0.047873
Potential energy (kcal/mol) -4.24064
   angle bend energy 0.909572
   electrostatic energy -4.44089e-16
   non-bond energy 5.68836
   out-of-plane energy 0
   solvation energy 2.18177
   bond stretch-bend energy -0.385086
   torsion energy -14.8214
   Van del Waals energy 5.68836

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry