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114649-82-0 | 1,3-Pentanedione, 1,1'-(4,6-dihydroxy-1,3-phenylene)bis- (9CI)
CAS No: 114649-82-0 Catalog No: AG000EY5 MDL No:
Product Description
Catalog Number:
AG000EY5
Chemical Name:
1,3-Pentanedione, 1,1'-(4,6-dihydroxy-1,3-phenylene)bis- (9CI)
CAS Number:
114649-82-0
Molecular Formula:
C16H18O6
Molecular Weight:
306.3105
IUPAC Name:
1-[2,4-dihydroxy-5-(3-oxopentanoyl)phenyl]pentane-1,3-dione
InChI:
InChI=1S/C16H18O6/c1-3-9(17)5-13(19)11-7-12(16(22)8-15(11)21)14(20)6-10(18)4-2/h7-8,21-22H,3-6H2,1-2H3
InChI Key:
RYPSLZJHBCZQJG-UHFFFAOYSA-N
SMILES:
CCC(=O)CC(=O)c1cc(C(=O)CC(=O)CC)c(cc1O)O
Properties
Complexity:
416
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
306.11g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
306.314g/mol
Monoisotopic Mass:
306.11g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
109A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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