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85237-80-5 | 2-Butenedioic acid(2Z)-,2-ethyl-2-[[[(2Z)-4-[(2-ethylhexyl)oxy]-1,4-dioxo-2-butenyl]oxy]methyl]-1,3-propanediylbis(2-ethylhexyl) ester (9CI)
CAS No: 85237-80-5 Catalog No: AG004PU0 MDL No:
Product Description
Catalog Number:
AG004PU0
Chemical Name:
2-Butenedioic acid(2Z)-,2-ethyl-2-[[[(2Z)-4-[(2-ethylhexyl)oxy]-1,4-dioxo-2-butenyl]oxy]methyl]-1,3-propanediylbis(2-ethylhexyl) ester (9CI)
CAS Number:
85237-80-5
Molecular Formula:
C42H68O12
Molecular Weight:
764.9821
IUPAC Name:
4-O-[2,2-bis[[4-(2-ethylhexoxy)-4-oxobut-2-enoyl]oxymethyl]butyl] 1-O-(2-ethylhexyl) but-2-enedioate
InChI:
InChI=1S/C42H68O12/c1-8-15-18-33(11-4)27-49-36(43)21-24-39(46)52-30-42(14-7,31-53-40(47)25-22-37(44)50-28-34(12-5)19-16-9-2)32-54-41(48)26-23-38(45)51-29-35(13-6)20-17-10-3/h21-26,33-35H,8-20,27-32H2,1-7H3
InChI Key:
KBEQEPAQEBUMCY-UHFFFAOYSA-N
SMILES:
CCCCC(COC(=O)C=CC(=O)OCC(COC(=O)/C=C\C(=O)OCC(CCCC)CC)(COC(=O)/C=C\C(=O)OCC(CCCC)CC)CC)CC
EC Number:
286-442-7
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
764.471g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
764.994g/mol
Monoisotopic Mass:
764.471g/mol
Rotatable Bond Count:
37
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
3
XLogP3:
10.6
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