Structure Database (LMSD)
Common Name
(E)-dodeca-2-en-4,6,8-triyne-1,1-diol
Systematic Name
Dodeca-2E-en-4,6,8-triyne-1,1-diol
Synonyms
LM ID
LMFA05000710
Formula
Exact Mass
Calculate m/z
188.08373
Sum Composition
Status
Curated
3D model of (E)-dodeca-2-en-4,6,8-triyne-1,1-diol
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
References
Reference
Biosynthesis and function of polyacetylenes and allied natural products. Robert E. Minto and Brenda J. Blacklock. Progress in Lipid Research. Volume 47, Dec 2007, pp. 233-306.
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
https://www.sciencedirect.com/science/article/pii/S0163782708000155?via%3Dihub
String Representations
InChiKey (Click to copy)
CMSDNYVAKDOVFW-ZHACJKMWSA-N
InChi (Click to copy)
InChI=1S/C12H12O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-14H,2-3H2,1H3/b11-10+
SMILES (Click to copy)
C(=C/C#CC#CC#CCCC)\C(O)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
0
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
215.26
Topological Polar Surface Area
40.46
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
2
logP
0.95
Molar Refractivity
56.11
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Created at
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Updated at
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