Structure Database (LMSD)

Common Name
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate
Systematic Name
(5'-(but-3-en-1-yn-1-yl)-[2,2'-bithiophen]-5-yl)methyl acetate
Synonyms
LM ID
LMFA12000356
Formula
Exact Mass
Calculate m/z
288.027874
Status
Curated

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

String Representations

InChiKey (Click to copy)
SYEWLUATUDURPR-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
SMILES (Click to copy)
C1(COC(C)=O)=CC=C(C2=CC=C(C#CC=C)S2)S1

Other Databases

CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 19
Rings 2
Aromatic Rings 2
Rotatable Bonds 4
Van der Waals Molecular Volume 255.02
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 4.08
Molar Refractivity 80.18

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Updated at
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