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ScientificNameLabel
1-bisabolone
PHCD compound ID : 2954
Chemical Names :
1-bisabolone
Molecular Formula : C15H24O1
Molecular Weight : 220.182715
More Details :
Names & Synonyms: (6S)-6-[(1R)-1,5-dimethylhex-4-enyl]-3-methyl-cyclohex-2-en-1-one , (6S)-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]-1-cyclohex-2-enone , (6S)-3-methyl-6-[(2R)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
Smiles: CC(=CCC[C@H]([C@@H]1CCC(=CC1=O)C)C)C
InChi : InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14+/m1/s1
InChi Key : InChIKey=KNOUERLLBMJGLF-KGLIPLIRSA-N
PubChem ID : 11736155
Rotatable bond count : 4 Rule of five : 0
Hydrogen bond acceptor count : 1 Ionization potential : 8.922295
Hydrogen bond donor count : 0 Electric dipole moment : 4.308
XLogP : 4.165 VDW volume : 256.52062
Molecular weight : 220.182715 HOMO-LUMO gap : 8.974000
Herb list :
Refrences & Litretures:
  
374.      Journal:'J. Essent. Oil Res'      Year:'1997'      Volume:'9'      Page:'589'      DOI:'10.1080/10412905.1997.9700783'      Title:'Essential Oils of Curcuma longa L. from Bhutan'
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