9-Octadecen-12-ynoic acid,methyl ester

ScientificNameLabel

9-Octadecen-12-ynoic acid,methyl ester
PHCD compound ID :	5099
Chemical Names :	9-Octadecen-12-ynoic acid,methyl ester
Molecular Formula :	C19H32O2
Molecular Weight :	292.24023

More Details :

Names & Synonyms:	methyl octadec-9-en-12-ynoate , octadec-9-en-12-ynoic acid methyl ester
Smiles:	CCCCCC#CCC=CCCCCCCCC(=O)OC
InChi :	InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-6,9,12-18H2,1-2H3
InChi Key :	InChIKey=PBUBQZYMYOKABE-UHFFFAOYSA-N
PubChem ID :	536649

Rotatable bond count :	13	Rule of five :	2
Hydrogen bond acceptor count :	2	Ionization potential :	9.640249
Hydrogen bond donor count :	0	Electric dipole moment :	1.829
XLogP :	7.492	VDW volume :	344.214785
Molecular weight :	292.24023	HOMO-LUMO gap :	10.783000

Herb list :

Wild celery, Celery - Apium graveolens - کرفس، کرفس وحشی

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'

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