3DMET: B00166

Universal description

 
Entry B00166
Name Squalene; Spinacene; Supraene
Formula C30H50
Weight 410.391
Canonical SMILES CC(=CCC/C(=C/CC/C(=C/CC\C=C(/C)\CC\C=C(/C)\CCC=C(C)C)/C)/C)C
InChI 1/C30H50/c1-25(2)15-11-19-29(7)23-13-21-27(5)17-9-10-18-28(6)22-14-24-30(8)20-12-16-26(3)4/h15-18,23-24H,9-14,19-22H2,1-8H3/b27-17+,28-18+,29-23+,30-24+
CASRN® 111-02-4
COMPOUND C00751
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 410.73
LogP(o/w) 10.677
SlogP 10.605
LogS -10.9646
SMR 14.006
TPSA (A2) 0
Number of rings 0
Number of atoms 80
   Chiral atoms 0
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 30
Number of bonds 79
   Single bonds 73
   Rotatable single bonds 15
   Double bonds 6
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 518.125
ASA (A2) 961.57
VSA (A2) 599.524
Density 0.792724
Diameter 23
Dipole (debye) 0
Globularity 0.0205837
Potential energy (kcal/mol) 69.3782
   angle bend energy 7.7514
   electrostatic energy 18.904
   non-bond energy 66.2282
   out-of-plane energy 0.00284351
   solvation energy 4.48167
   bond stretch-bend energy -0.999926
   torsion energy -14.3669
   Van del Waals energy 47.3242

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry