2,2-Dimethyl-3-butenoic Acid Ethyl Ester - CAS 58544-20-0

Catalog:	BB067153
Product Name:	2,2-Dimethyl-3-butenoic Acid Ethyl Ester
CAS:	58544-20-0
Synonyms:	Ethyl 2,2-Dimethyl-3-butenoate; NSC 402036

Technical Data

IUPAC Name:	ethyl 2,2-dimethylbut-3-enoate
Description:	2,2-Dimethyl-3-butenoic Acid Ethyl Ester is the ethyl ester of 2,2-Dimethyl-3-butenoic Acid (D469055) which is an constituent in the synthesis of metabolites of Simvastatin (S485000), a synthetic derivative of a fermentation product of Aspergillus terreus.
Molecular Weight:	142.2
Molecular Formula:	C8H14O2
Canonical SMILES:	CCOC(=O)C(C)(C)C=C
InChI:	InChI=1S/C8H14O2/c1-5-8(3,4)7(9)10-6-2/h5H,1,6H2,2-4H3
InChI Key:	QXPBUEMBEQQXKU-UHFFFAOYSA-N
References:	Hoffman, W.F., et al. J. Med. Chem., 29, 849 (1986), Mol, M.J., et al. Lancet, 2, 936 (1986).

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	142.099379685
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	142.099379685
Rotatable Bond Count:	4
Topological Polar Surface Area:	26.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2