3DMET: B00353

Universal description

 
Entry B00353
Name Heptadecane
Formula C17H36
Weight 240.282
Canonical SMILES CCCCCCCCCCCCCCCCC
InChI 1/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
CASRN® 629-78-7
COMPOUND C01816
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 240.475
LogP(o/w) 10.8513
SlogP 6.8777
LogS -8.60016
SMR 8.0603
TPSA (A2) 0
Number of rings 0
Number of atoms 53
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 52
   Single bonds 52
   Rotatable single bonds 14
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 323
ASA (A2) 661.927
VSA (A2) 379.36
Density 0.744505
Diameter 16
Dipole (debye) 0
Globularity 0.0119707
Potential energy (kcal/mol) -4.26453
   angle bend energy 2.25285
   electrostatic energy 1.59872e-14
   non-bond energy 13.9439
   out-of-plane energy 0
   solvation energy 4.50706
   bond stretch-bend energy -0.913979
   torsion energy -29.6694
   Van del Waals energy 13.9439

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry