Structure Database (LMSD)
Common Name
BBT(OAc)2
Systematic Name
4-(thiophen-2-yl)but-3-yne-1,2-diyl diacetate
Synonyms
No other lipid differing only in stereochemistry/bond geometry found
3D model of BBT(OAc)2
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)
RCNINEVKEXQMGM-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C12H12O4S/c1-9(13)15-8-11(16-10(2)14)5-6-12-4-3-7-17-12/h3-4,7,11H,8H2,1-2H3
SMILES (Click to copy)
C1=CC=C(C#CC(OC(C)=O)COC(C)=O)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
17
Rings
1
Aromatic Rings
1
Rotatable Bonds
5
Van der Waals Molecular Volume
230.73
Topological Polar Surface Area
52.60
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
4
logP
2.17
Molar Refractivity
64.39
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Created at
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Updated at
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