3DMET: B05103

Universal description

 
Entry B05103
Name linalool; 3,7-dimethylocta-1,6-dien-3-ol; (RS)-linalool
Formula C10H18O
Weight 154.251
Canonical SMILES CC(=CCC[C@@](C)(O)C=C)C
InChI 1/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3/t10-/m0/s1
KEGG C03985
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 154.253
LogP(o/w) 2.13
SlogP 2.6698
LogS -2.07906
SMR 4.94858
TPSA (A2) 20.23
Number of rings 0
Number of atoms 29
   Chiral atoms 1
   H-bond acceptor 1
   H-bond donor 1
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 28
   Single bonds 26
   Rotatable single bonds 4
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 188.625
ASA (A2) 399.733
VSA (A2) 225.773
Density 0.817776
Diameter 7
Dipole (debye) 0.465116
Globularity 0.106957
Potential energy (kcal/mol) 14.883
   angle bend energy 3.52651
   electrostatic energy -0.875448
   non-bond energy 14.9652
   out-of-plane energy 0.00218551
   solvation energy -4.3904
   bond stretch-bend energy 0.0985434
   torsion energy -5.61233
   Van del Waals energy 15.8406