(2E, 4E, 6E) -2, 4, 6- Octatrienoic Acid Ethyl Ester - CAS 5941-49-1

Catalog:	BB076435
Product Name:	(2E, 4E, 6E) -2, 4, 6- Octatrienoic Acid Ethyl Ester
CAS:	5941-49-1
Synonyms:	all-trans-2,4,6-Octatrienoic Acid Ethyl Ester

Technical Data

IUPAC Name:	N-[4-[2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-yl]phenyl]-4-ethylbenzamide
Description:	(2E,тАЛ4E,тАЛ6E)тАЛ-2,тАЛ4,тАЛ6-тАЛOctatrienoic Acid Ethyl Ester is used in the synthesis of B-ketopolyene thioesters which are useful in enzymatic biosynthesis studies.
Molecular Weight:	166.22
Molecular Formula:	C10H14O2
Canonical SMILES:	CCC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=CSC(=N3)N4CC(OC(C4)C)C
InChI:	InChI=1S/C24H27N3O2S/c1-4-18-5-7-20(8-6-18)23(28)25-21-11-9-19(10-12-21)22-15-30-24(26-22)27-13-16(2)29-17(3)14-27/h5-12,15-17H,4,13-14H2,1-3H3,(H,25,28)
InChI Key:	DXLCRTVSWCYLKK-UHFFFAOYSA-N
Solubility:	Chloroform, Dichloromethane, Ethyl Acetate,
References:	Wunderlich, J. et al. Org. Lett., 22, 4955 (2020).

Complexity:	551
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	421.18239829
Formal Charge:	0
Heavy Atom Count:	30
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	421.18239829
Rotatable Bond Count:	5
Topological Polar Surface Area:	82.7Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	5.2