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87722-78-9 | 1,3-Benzodioxole-5-acetic acid, 6-(1-oxopropyl)-, methyl ester
CAS No: 87722-78-9 Catalog No: AG004GGZ MDL No:
Product Description
Catalog Number:
AG004GGZ
Chemical Name:
1,3-Benzodioxole-5-acetic acid, 6-(1-oxopropyl)-, methyl ester
CAS Number:
87722-78-9
Molecular Formula:
C13H14O5
Molecular Weight:
250.2473
IUPAC Name:
methyl 2-(6-propanoyl-1,3-benzodioxol-5-yl)acetate
InChI:
InChI=1S/C13H14O5/c1-3-10(14)9-6-12-11(17-7-18-12)4-8(9)5-13(15)16-2/h4,6H,3,5,7H2,1-2H3
InChI Key:
UUTUQTDBZRAEIP-UHFFFAOYSA-N
SMILES:
COC(=O)Cc1cc2OCOc2cc1C(=O)CC
Properties
Complexity:
327
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
250.084g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
250.25g/mol
Monoisotopic Mass:
250.084g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
61.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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