Skip Navigation Links
ScientificNameLabel
3-(Hydroxymethyl)-1-phenyl-1-heptadecyn-3-ol
PHCD compound ID : 5105
Chemical Names :
3-(Hydroxymethyl)-1-phenyl-1-heptadecyn-3-ol
Molecular Formula : C24H38O2
Molecular Weight : 358.28718
More Details :
Names & Synonyms: 2-(2-phenylethynyl)hexadecane-1,2-diol , 2-myristyl-4-phenyl-but-3-yne-1,2-diol
Smiles: CCCCCCCCCCCCCC[C@](C#Cc1ccccc1)(CO)O
InChi : InChI=1S/C24H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-16-20-24(26,22-25)21-19-23-17-14-13-15-18-23/h13-15,17-18,25-26H,2-12,16,20,22H2,1H3/t24-/m0/s1
InChi Key : InChIKey=CVTFQEUOMPAQAI-DEOSSOPVSA-N
PubChem ID : 123698056
Rotatable bond count : 14 Rule of five : 2
Hydrogen bond acceptor count : 2 Ionization potential : 9.387647
Hydrogen bond donor count : 2 Electric dipole moment : 2.977
XLogP : 8.539 VDW volume : 404.801791
Molecular weight : 358.28718 HOMO-LUMO gap : 9.000000
Herb list :
Refrences & Litretures:
  
806.      Journal:'Immunopharmacology and Immunotoxicology'      Year:'2012'      Volume:'34'      Page:'205'      DOI:'10.3109/08923973.2011.592534'      Title:'Chemical composition, antioxidant activity and larvicidal efects of essential oil from leaves of Apium graveolens'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us