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ScientificNameLabel
preisocalamenediol
PHCD compound ID : 475
Chemical Names :
preisocalamenediol
Molecular Formula : C15H24O1
Molecular Weight : 220.182715
More Details :
Names & Synonyms: (2S,5E)-2-isopropyl-5-methyl-9-methylene-cyclodec-5-en-1-one , (2S,5E)-5-methyl-9-methylene-2-propan-2-yl-1-cyclodec-5-enone , (2S,5E)-5-methyl-9-methylidene-2-propan-2-ylcyclodec-5-en-1-one , (2S,5E)-5-methyl-9-methylidene-2-propan-2-yl-cyclodec-5-en-1-one
Smiles: C=C1CCC=C(C)CC[C@H](C(=O)C1)C(C)C
InChi : InChI=1S/C15H24O/c1-11(2)14-9-8-12(3)6-5-7-13(4)10-15(14)16/h6,11,14H,4-5,7-10H2,1-3H3/b12-6+/t14-/m0/s1
InChi Key : InChIKey=QTFJNWQFKJITEE-CYIWUNGXSA-N
PubChem ID : 12305706
Rotatable bond count : 1 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 9.170011
Hydrogen bond donor count : 0 Electric dipole moment : 2.476
XLogP : 3.892 VDW volume : 256.52062
Molecular weight : 220.182715 HOMO-LUMO gap : 10.163000
Herb list :
Refrences & Litretures:
  
29.      Journal:'Journal of Essential Oil Research'      Year:'2008'      Volume:'20'      Page:'250'      DOI:''      Title:'Aromas from Quebec. I. Composition of the essential oil of the rhizomes of Acorus calamus L'
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