(2E,4E)-4-(4,4-Dimethylpent-2-yn-1-yl)pent-2-ene-1,5-diol - CAS 1176744-51-6

Catalog:	BB066927
Product Name:	(2E,4E)-4-(4,4-Dimethylpent-2-yn-1-yl)pent-2-ene-1,5-diol
CAS:	1176744-51-6
Synonyms:	(2E,4E)-4-(4,4-Dimethyl-2-pentyn-1-ylidene)-2-pentene-1,5-diol

Technical Data

IUPAC Name:	(E,4E)-4-(4,4-dimethylpent-2-ynylidene)pent-2-ene-1,5-diol
Description:	(2E,4E)-4-(4,4-Dimethylpent-2-yn-1-yl)pent-2-ene-1,5-diol is an intermediate in the synthesis of Terbinafine (T107500) derivatives.
Molecular Weight:	194.27
Molecular Formula:	C12H18O2
Canonical SMILES:	CC(C)(C)C#CC=C(CO)C=CCO
InChI:	InChI=1S/C12H18O2/c1-12(2,3)8-4-6-11(10-14)7-5-9-13/h5-7,13-14H,9-10H2,1-3H3/b7-5+,11-6+
InChI Key:	NRQSVEIZZFKKBK-YXJPLFFZSA-N
Solubility:	DCM, Methanol
Appearance:	Brown Oil
References:	Colombo, L., et al. Tetrahedron., 65, 5838 (2009).

Complexity:	278
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	194.130679813
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	194.130679813
Rotatable Bond Count:	4
Topological Polar Surface Area:	40.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1