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96513-31-4 | Octanoic acid, 1,1-bis[[(1-oxo-2-propenyl)oxy]methyl]propyl ester
CAS No: 96513-31-4 Catalog No: AG005TYK MDL No:
Product Description
Catalog Number:
AG005TYK
Chemical Name:
Octanoic acid, 1,1-bis[[(1-oxo-2-propenyl)oxy]methyl]propyl ester
CAS Number:
96513-31-4
Molecular Formula:
C19H30O6
Molecular Weight:
354.4379
IUPAC Name:
[1-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)butan-2-yl] octanoate
InChI:
InChI=1S/C19H30O6/c1-5-9-10-11-12-13-18(22)25-19(8-4,14-23-16(20)6-2)15-24-17(21)7-3/h6-7H,2-3,5,8-15H2,1,4H3
InChI Key:
YIJAHMDVTFKXNS-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)OC(COC(=O)C=C)(COC(=O)C=C)CC
Properties
Complexity:
431
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
354.204g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
354.443g/mol
Monoisotopic Mass:
354.204g/mol
Rotatable Bond Count:
17
Topological Polar Surface Area:
78.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.8
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