Structure Database (LMSD)
Common Name
BBTOAc
Systematic Name
(E)-4-(thiophen-2-yl) but-1-en-3-yn-1-yl acetate
Synonyms
3D model of BBTOAc
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)
CNZCVNNPCHACGO-XVNBXDOJSA-N
InChi (Click to copy)
InChI=1S/C10H8O2S/c1-9(11)12-7-3-2-5-10-6-4-8-13-10/h3-4,6-8H,1H3/b7-3+
SMILES (Click to copy)
C1=CC=C(C#C/C=C/OC(C)=O)S1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
13
Rings
1
Aromatic Rings
1
Rotatable Bonds
2
Van der Waals Molecular Volume
178.55
Topological Polar Surface Area
26.30
Hydrogen Bond Donors
0
Hydrogen Bond Acceptors
2
logP
2.18
Molar Refractivity
52.10
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Updated at
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