3DMET: B05347

Universal description

 
Entry B05347
Name iridodial; cis-trans-iridodial
Formula C10H16O2
Weight 168.234
Canonical SMILES C[C@@H](C=O)[C@H]1CC[C@@H](C)[C@H]1C=O
InChI 1/C10H16O2/c1-7-3-4-9(8(2)5-11)10(7)6-12/h5-10H,3-4H2,1-2H3/t7-,8+,9-,10-/m1/s1
KEGG C06069
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 168.236
LogP(o/w) 1.822
SlogP 1.6826
LogS -1.46841
SMR 4.667
TPSA (A2) 34.14
Number of rings 1
Number of atoms 28
   Chiral atoms 4
   H-bond acceptor 2
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 12
Number of bonds 28
   Single bonds 26
   Rotatable single bonds 3
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 182.125
ASA (A2) 368.663
VSA (A2) 209.335
Density 0.923739
Diameter 6
Dipole (debye) 1.50364
Globularity 0.179289
Potential energy (kcal/mol) 26.3135
   angle bend energy 7.66687
   electrostatic energy 1.19662
   non-bond energy 13.126
   out-of-plane energy 0.075629
   solvation energy -14.7073
   bond stretch-bend energy -0.26024
   torsion energy 3.66407
   Van del Waals energy 11.9294