(E)-3,4-Dimethoxycinnamaldehyde - CAS 58045-88-8

Catalog:	BB066582
Product Name:	(E)-3,4-Dimethoxycinnamaldehyde
CAS:	58045-88-8
Synonyms:	(2E)-3-(3,4-Dimethoxyphenyl)-2-propenal; (E)-3-(3,4-Dimethoxyphenyl)propenal; (E)-3',4'-Dimethoxycinnamaldehyde; trans-3,4-Dimethoxycinnamaldehyde

Technical Data

IUPAC Name:	(E)-3-(3,4-dimethoxyphenyl)prop-2-enal
Description:	(E)-3,4-Dimethoxycinnamaldehyde is an intermediate in the synthesis of Abamine (A107200) which is an inhibitor of 9-Cis-Epoxycarotenoid dioxygenase (NCED), the key regulatory enzyme in the plant hormone abscisic acid (ABA) biosynthesis pathway.
Molecular Weight:	192.21
Molecular Formula:	C11H12O3
Canonical SMILES:	COC1=C(C=C(C=C1)C=CC=O)OC
InChI:	InChI=1S/C11H12O3/c1-13-10-6-5-9(4-3-7-12)8-11(10)14-2/h3-8H,1-2H3/b4-3+
InChI Key:	KNUFNLWDGZQKKJ-ONEGZZNKSA-N
References:	Kitahata, N., et al. Bioorg. Med. Chem., 14, 5555 (2006); Han, S., et al. Bioorg. Med. Chem. Lett., 14, 3033 (2004).

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	192.078644241
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	192.078644241
Rotatable Bond Count:	4
Topological Polar Surface Area:	35.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4