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ScientificNameLabel
capillarin isovalerate
PHCD compound ID : 2006
Chemical Names :
capillarin isovalerate
Molecular Formula : C18H18O4
Molecular Weight : 298.120509
More Details :
Names & Synonyms: 4-(1-oxoisochromen-3-yl)but-2-ynyl 3-methylbutanoate , 3-methylbutanoic acid 4-(1-oxo-2-benzopyran-3-yl)but-2-ynyl ester , 4-(1-oxidanylideneisochromen-3-yl)but-2-ynyl 3-methylbutanoate , 3-methylbutyric acid 4-(1-ketoisochromen-3-yl)but-2-ynyl ester
Smiles: CC(CC(=O)OCC#CCc1cc2ccccc2c(=O)o1)C
InChi : InChI=1S/C18H18O4/c1-13(2)11-17(19)21-10-6-5-8-15-12-14-7-3-4-9-16(14)18(20)22-15/h3-4,7,9,12-13H,8,10-11H2,1-2H3
InChi Key : InChIKey=VOVINARUPGPNJR-UHFFFAOYSA-N
PubChem ID : 11289514
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.222725
Hydrogen bond donor count : 0 Electric dipole moment : 5.142
XLogP : 3.093 VDW volume : 298.340502
Molecular weight : 298.120509 HOMO-LUMO gap : 8.398000
Herb list :
Refrences & Litretures:
  
239.      Journal:'J. Agric. Food Chem'      Year:'2011'      Volume:'59'      Page:'11367'      DOI:'10.1021/jf202277w'      Title:'Artemisia dracunculus L. (Tarragon): A Critical Review of Its Traditional Use, Chemical Composition, Pharmacology, and Safety'
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