(E, E, E) -2, 4, 6- Hexadecatrienoic acid - CAS 67214-24-8

Catalog:	BB064277
Product Name:	(E, E, E) -2, 4, 6- Hexadecatrienoic acid
CAS:	67214-24-8
Synonyms:	Hexadecatrienoic acid; (E,E,E)-2,4,6-Hexadecatrienoic acid

Technical Data

Computed Properties

IUPAC Name:	(2E,4E,6E)-hexadeca-2,4,6-trienoic acid
Description:	(E, E, E) -2, 4, 6- Hexadecatrienoic acid has been used as a reactant in the synthesis of scyphostatin, a potent inhibitor of neutral sphingomyelinase.
Molecular Weight:	250.38
Molecular Formula:	C16H26O2
Canonical SMILES:	CCCCCCCCCC=CC=CC=CC(=O)O
InChI:	InChI=1S/C16H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h10-15H,2-9H2,1H3,(H,17,18)/b11-10+,13-12+,15-14+
InChI Key:	SZQQHKQCCBDXCG-BAHYSTIISA-N
References:	Fujioka, H., et al. Chem. Eur. J., 13, 10225-38 (2007).

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Complexity:	275
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	3
Exact Mass:	250.193280068
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	250.193280068
Rotatable Bond Count:	11
Topological Polar Surface Area:	37.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	6.1