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94159-97-4 | BIS[[2-HEPTADECYL-4,5-DIHYDRO-4-[[(1-OXOOCTADECYL)OXY]METHYL]OXAZOL-4-YL]METHYL] ADIPATE
CAS No: 94159-97-4 Catalog No: AG005TCX MDL No:
Product Description
Catalog Number:
AG005TCX
Chemical Name:
BIS[[2-HEPTADECYL-4,5-DIHYDRO-4-[[(1-OXOOCTADECYL)OXY]METHYL]OXAZOL-4-YL]METHYL] ADIPATE
CAS Number:
94159-97-4
Molecular Formula:
C86H160N2O10
Molecular Weight:
1382.1980
IUPAC Name:
bis[[2-heptadecyl-4-(octadecanoyloxymethyl)-5H-1,3-oxazol-4-yl]methyl] hexanedioate
InChI:
InChI=1S/C86H160N2O10/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-67-79-87-85(73-93-79,75-95-81(89)69-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)77-97-83(91)71-65-66-72-84(92)98-78-86(76-96-82(90)70-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)74-94-80(88-86)68-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h5-78H2,1-4H3
InChI Key:
GJQRJEZVPHWTFB-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC1=NC(CO1)(COC(=O)CCCCC(=O)OCC1(COC(=O)CCCCCCCCCCCCCCCCC)COC(=N1)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
EC Number:
303-280-5
Properties
Complexity:
1760
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1381.207g/mol
Formal Charge:
0
Heavy Atom Count:
98
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1382.23g/mol
Monoisotopic Mass:
1381.207g/mol
Rotatable Bond Count:
81
Topological Polar Surface Area:
148A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
32.9
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