3-Hexene-1,6-diol - CAS 67077-43-4

Catalog:	BB033184
Product Name:	3-Hexene-1,6-diol
CAS:	67077-43-4
Synonyms:	hex-3-ene-1,6-diol

Technical Data

Patents

Computed Properties

IUPAC Name:	(E)-hex-3-ene-1,6-diol
Description:	3-Hexene-1,6-diol (CAS# 67077-43-4) is a useful reagent to synthesize pochoxime, a potent inhibitor of heat shock protein 90 (HSP90). It can also be used for photochemical cyclization of Diels-Alder adducts.
Molecular Weight:	116.16
Molecular Formula:	C6H12O2
Canonical SMILES:	C(CO)C=CCCO
InChI:	InChI=1S/C6H12O2/c7-5-3-1-2-4-6-8/h1-2,7-8H,3-6H2
InChI Key:	MWSXXXZZOZFTPR-UHFFFAOYSA-N
LogP:	0.30740

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Complexity:	51.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	116.083729621
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	116.083729621
Rotatable Bond Count:	4
Topological Polar Surface Area:	40.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1