(E)-Oct-2-enoyl Chloride - CAS 100808-08-0

Catalog:	BB058536
Product Name:	(E)-Oct-2-enoyl Chloride
CAS:	100808-08-0
Synonyms:	(2E)-2-Octenoyl chloride;trans-2-Octenoyl chloride

Technical Data

IUPAC Name:	oct-2-enoyl chloride
Description:	(E)-Oct-2-enoyl Chloride is an intermediate for the synthesis of (E)-2-Octenoyl-L-carnitine Inner Salt (O239253), which is an L-carnitine metobolite which are often used to diagnose specific inherited metabolic diseases especially glucose related ones.
Molecular Weight:	160.64
Molecular Formula:	C8H13ClO
Canonical SMILES:	CCCCCC=CC(=O)Cl
InChI:	InChI=1S/C8H13ClO/c1-2-3-4-5-6-7-8(9)10/h6-7H,2-5H2,1H3
InChI Key:	SUHXRRRGYUULBU-UHFFFAOYSA-N
References:	Yang, S. et l. J. Chrom. B., Anal. Tech. Biomed. Life Sci., 857, 251 (2007); Anderson, K. et al. Mol. Endocrinol., 26, 281 (2012).

Complexity:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.0654927
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.0654927
Rotatable Bond Count:	5
Topological Polar Surface Area:	17.1Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	1
XLogP3:	3.7