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189571-79-7 | 2-Butenedioic acid, 2-methyl-, 1-[(4-methoxyphenyl)methyl] ester, (2Z)-
CAS No: 189571-79-7 Catalog No: AG002DRD MDL No:
Product Description
Catalog Number:
AG002DRD
Chemical Name:
2-Butenedioic acid, 2-methyl-, 1-[(4-methoxyphenyl)methyl] ester, (2Z)-
CAS Number:
189571-79-7
Molecular Formula:
C13H13O5-
Molecular Weight:
249.2393
IUPAC Name:
4-[(4-methoxyphenyl)methoxy]-3-methyl-4-oxobut-2-enoate
InChI:
InChI=1S/C13H14O5/c1-9(7-12(14)15)13(16)18-8-10-3-5-11(17-2)6-4-10/h3-7H,8H2,1-2H3,(H,14,15)/p-1
InChI Key:
IEJNPKIIZBKIJD-UHFFFAOYSA-M
SMILES:
COc1ccc(cc1)COC(=O)/C(=C\C(=O)[O-])/C
Properties
Complexity:
321
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.076g/mol
Formal Charge:
-1
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
249.242g/mol
Monoisotopic Mass:
249.076g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.4
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