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13949-80-9 | 2,5-Cyclohexadiene-1,4-dione, 2,5-bis[3-(acetyloxy)propyl]-
CAS No: 13949-80-9 Catalog No: AG001B4X MDL No:
Product Description
Catalog Number:
AG001B4X
Chemical Name:
2,5-Cyclohexadiene-1,4-dione, 2,5-bis[3-(acetyloxy)propyl]-
CAS Number:
13949-80-9
Molecular Formula:
C16H20O6
Molecular Weight:
308.3264
IUPAC Name:
3-[4-(3-acetyloxypropyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl acetate
InChI:
InChI=1S/C16H20O6/c1-11(17)21-7-3-5-13-9-16(20)14(10-15(13)19)6-4-8-22-12(2)18/h9-10H,3-8H2,1-2H3
InChI Key:
MBVMQTOHLBIWED-UHFFFAOYSA-N
SMILES:
CC(=O)OCCCC1=CC(=O)C(=CC1=O)CCCOC(=O)C
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.126g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.33g/mol
Monoisotopic Mass:
308.126g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
86.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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