Structure Database (LMSD)

Common Name
2,6-dimethyl-2E,7-octadiene-1,6-diol
Systematic Name
2,6-dimethyl-2E,7-octadiene-1,6-diol
Synonyms
  • (E)-3,7-Dimethylocta-1,6-diene-3,8-diol
LM ID
LMFA05000099
Formula
Exact Mass
Calculate m/z
170.13068
Sum Composition
Status
Active

Main

Classification

Category
Main Class
Sub Class

String Representations

InChiKey (Click to copy)
NSMIMJYEKVSYMT-RMKNXTFCSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-4-10(3,12)7-5-6-9(2)8-11/h4,6,11-12H,1,5,7-8H2,2-3H3/b9-6+
SMILES (Click to copy)
C(O)/C(/C)=C/CCC(C)(O)C=C

References

Other Databases

KEGG ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 2.21
Molar Refractivity 51.90

Admin

Created at
-
Updated at
-