3DMET: B00364

Universal description

 
Entry B00364
Name 2-undecanone; undecan-2-one; methyl nonyl ketone; 2-hendecanone
Formula C11H22O
Weight 170.294
Canonical SMILES CCCCCCCCCC(=O)C
InChI 1/C11H22O/c1-3-4-5-6-7-8-9-10-11(2)12/h3-10H2,1-2H3
KEGG C01875
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 170.296
LogP(o/w) 3.666
SlogP 3.7161
LogS -3.74492
SMR 5.3291
TPSA (A2) 17.07
Number of rings 0
Number of atoms 34
   Chiral atoms 0
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 33
   Single bonds 32
   Rotatable single bonds 8
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 209.875
ASA (A2) 468.199
VSA (A2) 255.77
Density 0.811416
Diameter 10
Dipole (debye) 0.797359
Globularity 0.0361138
Potential energy (kcal/mol) -0.220815
   angle bend energy 1.81672
   electrostatic energy -1.06581e-14
   non-bond energy 10.7501
   out-of-plane energy 0.0175648
   solvation energy -4.25536
   bond stretch-bend energy -0.20628
   torsion energy -13.8498
   Van del Waals energy 10.7501