3DMET: B02247

Universal description

 
Entry B02247
Name pentadecane; n-pentadecane
Formula C15H32
Weight 212.418
Canonical SMILES CCCCCCCCCCCCCCC
InChI 1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3
KEGG C08388
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 212.421
LogP(o/w) 9.6255
SlogP 6.0975
LogS -7.56972
SMR 7.1369
TPSA (A2) 0
Number of rings 0
Number of atoms 47
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 15
Number of bonds 46
   Single bonds 46
   Rotatable single bonds 12
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 281.5
ASA (A2) 581.722
VSA (A2) 329.032
Density 0.754604
Diameter 14
Dipole (debye) 0
Globularity 0.0152646
Potential energy (kcal/mol) -7.27435
   angle bend energy 1.97817
   electrostatic energy 4.88498e-15
   non-bond energy 15.5748
   out-of-plane energy 0
   solvation energy 3.96641
   bond stretch-bend energy -0.184573
   torsion energy -26.513
   Van del Waals energy 15.5748