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ScientificNameLabel
cis-Valerenyl isovalerate
PHCD compound ID : 3344
Chemical Names :
cis-Valerenyl isovalerate
Molecular Formula : C20H32O2
Molecular Weight : 304.24023
More Details :
Names & Synonyms:
Smiles: CC(CC(=O)OC/C(=C\[C@@H]1CC[C@H]([C@@H]2C1=C(C)CC2)C)/C)C
InChi : InChI=1S/C20H32O2/c1-13(2)10-19(21)22-12-14(3)11-17-8-6-15(4)18-9-7-16(5)20(17)18/h11,13,15,17-18H,6-10,12H2,1-5H3/b14-11-/t15-,17+,18-/m1/s1
InChi Key : InChIKey=QFANMAOKAWEBQA-RGPCLBEASA-N
PubChem ID :
Rotatable bond count : 6 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 8.598763
Hydrogen bond donor count : 0 Electric dipole moment : 1.968
XLogP : 5.75 VDW volume : 339.434311
Molecular weight : 304.24023 HOMO-LUMO gap : 9.479000
Herb list :
Refrences & Litretures:
  
453.      Journal:'FLAVOUR AND FRAGRANCE JOURNAL'      Year:'1997'      Volume:'12'      Page:'359'      DOI:''      Title:'Composition of the Essential Oils from Underground Parts of Valeriana o?cinalis L. s.l. and Several Closely Related Taxa'
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