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100208-33-1 | Hexanedioic acid, 1,6-bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] ester
CAS No: 100208-33-1 Catalog No: AG00019Q MDL No:
Product Description
Catalog Number:
AG00019Q
Chemical Name:
Hexanedioic acid, 1,6-bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] ester
CAS Number:
100208-33-1
Molecular Formula:
C30H54O8
Molecular Weight:
542.7450
IUPAC Name:
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] hexanedioate
InChI:
InChI=1S/C30H54O8/c1-19(2)25(29(9,10)17-35-27(33)21(5)6)37-23(31)15-13-14-16-24(32)38-26(20(3)4)30(11,12)18-36-28(34)22(7)8/h19-22,25-26H,13-18H2,1-12H3
InChI Key:
OBTPBXTVFUGBNW-UHFFFAOYSA-N
SMILES:
O=C(OC(C(COC(=O)C(C)C)(C)C)C(C)C)CCCCC(=O)OC(C(COC(=O)C(C)C)(C)C)C(C)C
EC Number:
309-234-0
Properties
Complexity:
700
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
542.382g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
542.754g/mol
Monoisotopic Mass:
542.382g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.6
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