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79339-09-6 | Propanedioic acid, [2-acetyl-1-(2,4-dihydroxyphenyl)-3-oxobutyl]-
CAS No: 79339-09-6 Catalog No: AG005KAS MDL No:
Product Description
Catalog Number:
AG005KAS
Chemical Name:
Propanedioic acid, [2-acetyl-1-(2,4-dihydroxyphenyl)-3-oxobutyl]-
CAS Number:
79339-09-6
Molecular Formula:
C15H16O8
Molecular Weight:
324.2827
IUPAC Name:
2-[2-acetyl-1-(2,4-dihydroxyphenyl)-3-oxobutyl]propanedioic acid
InChI:
InChI=1S/C15H16O8/c1-6(16)11(7(2)17)12(13(14(20)21)15(22)23)9-4-3-8(18)5-10(9)19/h3-5,11-13,18-19H,1-2H3,(H,20,21)(H,22,23)
InChI Key:
XDLYAPHESQEVHW-UHFFFAOYSA-N
SMILES:
Oc1ccc(c(c1)O)C(C(C(=O)O)C(=O)O)C(C(=O)C)C(=O)C
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.085g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
324.285g/mol
Monoisotopic Mass:
324.085g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
149A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.2
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