2-Hexyl-5-hydroxy-3-oxo-hexadecanoic Acid Methyl Ester - CAS 104801-82-3

Catalog:	BB056186
Product Name:	2-Hexyl-5-hydroxy-3-oxo-hexadecanoic Acid Methyl Ester
CAS:	104801-82-3
Synonyms:	Methyl 2-hexyl-5-hydroxy-3-oxohexadecanoate; 2-Hexyl-5-hydroxy-3-oxo-hexadecanoic Acid Methyl Ester

Technical Data

IUPAC Name:	methyl 2-hexyl-5-hydroxy-3-oxohexadecanoate
Description:	A reactant used in the preparation of oxetanone derivatives as lipase inhibitors and potential anti-obesity compounds such as tetrahydrolipstatin.
Molecular Weight:	384.59
Molecular Formula:	C23H44O4
Canonical SMILES:	CCCCCCCCCCCC(CC(=O)C(CCCCCC)C(=O)OC)O
InChI:	InChI=1S/C23H44O4/c1-4-6-8-10-11-12-13-14-15-17-20(24)19-22(25)21(23(26)27-3)18-16-9-7-5-2/h20-21,24H,4-19H2,1-3H3
InChI Key:	LCYXCWLJSOHFFX-UHFFFAOYSA-N
Solubility:	Chloroform, Ethyl Acetate, Tetrahydrofuran
Appearance:	Yellow Oil
References:	Sharma, A.& Chattopadhyay, S., J. Org. Chem., 64, 8059 (1999).

Complexity:	367
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	384.32395988
Formal Charge:	0
Heavy Atom Count:	27
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	384.32395988
Rotatable Bond Count:	20
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	2
Undefined Bond Stereocenter Count:	0
XLogP3:	8