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85237-87-2 | 2-Furancarboxylic acid,3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-, butyl ester
CAS No: 85237-87-2 Catalog No: AG004PTZ MDL No:
Product Description
Catalog Number:
AG004PTZ
Chemical Name:
2-Furancarboxylic acid,3-acetyl-2,5-dihydro-4-hydroxy-5-oxo-2-(2-oxopropyl)-, butyl ester
CAS Number:
85237-87-2
Molecular Formula:
C14H18O7
Molecular Weight:
298.2885
IUPAC Name:
butyl 3-acetyl-4-hydroxy-5-oxo-2-(2-oxopropyl)furan-2-carboxylate
InChI:
InChI=1S/C14H18O7/c1-4-5-6-20-13(19)14(7-8(2)15)10(9(3)16)11(17)12(18)21-14/h17H,4-7H2,1-3H3
InChI Key:
PORXOEHHNVGIQE-UHFFFAOYSA-N
SMILES:
CCCCOC(=O)C1(CC(=O)C)OC(=O)C(=C1C(=O)C)O
EC Number:
286-450-0
Properties
Complexity:
517
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.105g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
298.291g/mol
Monoisotopic Mass:
298.105g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.9
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