(2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-2-pentenedioic Acid 1,5-Dimethyl Ester - CAS 1176744-66-3

Catalog:	BB066920
Product Name:	(2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-2-pentenedioic Acid 1,5-Dimethyl Ester
CAS:	1176744-66-3
Synonyms:	Dimethyl (2E,4E)-4-(4,4-dimethylpent-2-yn-1-ylidene)pent-2-enedioate; dimethyl (E,4E)-4-(4,4-dimethylpent-2-ynylidene)pent-2-enedioate; (2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-2-pentenedioic Acid 1,5-Dimethyl Ester; (E)-4-[(E)-4,4-Dimethyl-2-pentyne-1-ylidene]-2-pentenedioic acid dimethyl ester

Technical Data

IUPAC Name:	dimethyl (E,4E)-4-(4,4-dimethylpent-2-ynylidene)pent-2-enedioate
Description:	(2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-2-pentenedioic Acid 1,5-Dimethyl Ester is an intermediate in the synthesis of Terbinafine (T107500) derivatives.
Molecular Weight:	250.29
Molecular Formula:	C14H18O4
Canonical SMILES:	CC(C)(C)C#CC=C(C=CC(=O)OC)C(=O)OC
InChI:	InChI=1S/C14H18O4/c1-14(2,3)10-6-7-11(13(16)18-5)8-9-12(15)17-4/h7-9H,1-5H3/b9-8+,11-7+
InChI Key:	DQDDYAHQEAEOHV-WSMCZHAYSA-N
Solubility:	DCM, Ethyl Acetate, Methanol
Appearance:	Clear Oil
References:	Colombo, L., et al. Tetrahedron., 65, 5838 (2009).

Complexity:	435
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	250.12050905
Formal Charge:	0
Heavy Atom Count:	18
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	250.12050905
Rotatable Bond Count:	6
Topological Polar Surface Area:	52.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9