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
3D model of 2,6-dimethyl-2E,7-octadiene-1,6-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
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
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
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Updated at
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