3DMET: B01499

Universal description

 
Entry B01499
Name (-)-Carvone; (4R)-Carvone
Formula C10H14O
Weight 150.105
Canonical SMILES CC(=C)[C@@H]1CC=C(C)C(=O)C1
InChI 1/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m1/s1
CASRN® 6485-40-1
COMPOUND C01767
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 150.221
LogP(o/w) 1.008
SlogP 2.4879
LogS -1.8808
SMR 4.6302
TPSA (A2) 17.07
Number of rings 1
Number of atoms 25
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 0
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 25
   Single bonds 22
   Rotatable single bonds 1
   Double bonds 3
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 170.625
ASA (A2) 363.982
VSA (A2) 200.105
Density 0.880416
Diameter 6
Dipole (debye) 0.834544
Globularity 0.163515
Potential energy (kcal/mol) 19.5892
   angle bend energy 4.12397
   electrostatic energy 4.46322
   non-bond energy 21.1545
   out-of-plane energy 0.000486198
   solvation energy -5.27317
   bond stretch-bend energy 0.152344
   torsion energy -8.6563
   Van del Waals energy 16.6913

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry