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123864-17-5 | Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 1,1'-(1,4-phenylene) ester
CAS No: 123864-17-5 Catalog No: AG000L6A MDL No:
Product Description
Catalog Number:
AG000L6A
Chemical Name:
Benzoic acid, 4-[[6-[(1-oxo-2-propen-1-yl)oxy]hexyl]oxy]-, 1,1'-(1,4-phenylene) ester
CAS Number:
123864-17-5
Molecular Formula:
C38H42O10
Molecular Weight:
658.7341
IUPAC Name:
[4-[4-(3-methyl-9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl] 4-(3-methyl-9-prop-2-enoyloxynonoxy)benzoate
InChI:
InChI=1S/C46H58O10/c1-5-43(47)53-31-13-9-7-11-15-35(3)29-33-51-39-21-17-37(18-22-39)45(49)55-41-25-27-42(28-26-41)56-46(50)38-19-23-40(24-20-38)52-34-30-36(4)16-12-8-10-14-32-54-44(48)6-2/h5-6,17-28,35-36H,1-2,7-16,29-34H2,3-4H3
InChI Key:
IBYXBHRGDTUIBX-UHFFFAOYSA-N
SMILES:
C=CC(=O)OCCCCCCOc1ccc(cc1)C(=O)Oc1ccc(cc1)OC(=O)c1ccc(cc1)OCCCCCCOC(=O)C=C
Properties
Complexity:
1040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
770.403g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
770.96g/mol
Monoisotopic Mass:
770.403g/mol
Rotatable Bond Count:
32
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
12.6
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