Structure Database (LMSD)
Common Name
(E)-2-(hexa-3,5-dien-1-yn-1-yl)-5-(prop-1-yn-1-yl)thiophene
Systematic Name
2-(hexa-3E,5-dien-1-yn-1-yl)-5-(prop-1-yn-1-yl)thiophene
Synonyms
3D model of (E)-2-(hexa-3,5-dien-1-yn-1-yl)-5-(prop-1-yn-1-yl)thiophene
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)
BTXGXNRHWLHJBS-AATRIKPKSA-N
InChi (Click to copy)
InChI=1S/C13H10S/c1-3-5-6-7-9-13-11-10-12(14-13)8-4-2/h3,5-6,10-11H,1H2,2H3/b6-5+
SMILES (Click to copy)
C1(C#CC)=CC=C(C#C/C=C/C=C)S1
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
14
Rings
1
Aromatic Rings
1
Rotatable Bonds
1
Van der Waals Molecular Volume
207.59
Topological Polar Surface Area
0.00
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
0
logP
3.21
Molar Refractivity
63.09
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Updated at
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