Structure Database (LMSD)

Common Name
BBT(OAc)2
Systematic Name
4-(thiophen-2-yl)but-3-yne-1,2-diyl diacetate
Synonyms
LM ID
LMFA12000344
Formula
C12H12O4S
Exact Mass
Calculate m/z
252.045631
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

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

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

Other Databases

PubChem CID
134812254

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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Updated at
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