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100208-32-0 | Pentanedioic acid, 1,5-bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] ester
CAS No: 100208-32-0 Catalog No: AG00019R MDL No:
Product Description
Catalog Number:
AG00019R
Chemical Name:
Pentanedioic acid, 1,5-bis[2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl] ester
CAS Number:
100208-32-0
Molecular Formula:
C29H52O8
Molecular Weight:
528.7184
IUPAC Name:
bis[2,2,4-trimethyl-1-(2-methylpropanoyloxy)pentan-3-yl] pentanedioate
InChI:
InChI=1S/C29H52O8/c1-18(2)24(28(9,10)16-34-26(32)20(5)6)36-22(30)14-13-15-23(31)37-25(19(3)4)29(11,12)17-35-27(33)21(7)8/h18-21,24-25H,13-17H2,1-12H3
InChI Key:
RNKJNASTTQKQFT-UHFFFAOYSA-N
SMILES:
O=C(OC(C(COC(=O)C(C)C)(C)C)C(C)C)CCCC(=O)OC(C(COC(=O)C(C)C)(C)C)C(C)C
EC Number:
309-233-5
Properties
Complexity:
687
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
528.366g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
528.727g/mol
Monoisotopic Mass:
528.366g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
7.3
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