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ScientificNameLabel
Caryophyllene acetate
PHCD compound ID : 5322
Chemical Names :
Caryophyllene acetate
Molecular Formula : C17H28O2
Molecular Weight : 264.20893
More Details :
Names & Synonyms: [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate , acetic acid [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] ester , [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] acetate , [(1R,2S,5R,8S)-4,4,8-trimethyl-1-tricyclo[6.3.1.02,5]dodecanyl] ethanoate
Smiles: CC(=O)O[C@]12CCC[C@@](C1)(C)CC[C@@H]1[C@@H]2CC1(C)C
InChi : InChI=1S/C17H28O2/c1-12(18)19-17-8-5-7-16(4,11-17)9-6-13-14(17)10-15(13,2)3/h13-14H,5-11H2,1-4H3/t13-,14+,16+,17-/m1/s1
InChi Key : InChIKey=SJDDHMSVZMBJPH-YQFWSFKMSA-N
PubChem ID : 90473619
Rotatable bond count : 2 Rule of five : 1
Hydrogen bond acceptor count : 2 Ionization potential : 10.032007
Hydrogen bond donor count : 0 Electric dipole moment : 2.362
XLogP : 5.766 VDW volume : 280.462816
Molecular weight : 264.20893 HOMO-LUMO gap : 11.475000
Herb list :
Refrences & Litretures:
  
864.      Journal:'CHEMISTRY &BIODIVERSITY'      Year:'2015'      Volume:'12'      Page:'1706'      DOI:'10.1002/cbdv.201400439'      Title:'Chemical Composition of Juniperus communis L. Cone Essential Oil and Its Variability among Wild Populations in Kosovo'
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