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100345-07-1 | 3,6,9,12-Tetraoxatetradecanoic acid, 14-[bromo-4-(1,1-dimethylhexyl)phenoxy]- (9CI)
CAS No: 100345-07-1 Catalog No: AG0001OJ MDL No:
Product Description
Catalog Number:
AG0001OJ
Chemical Name:
3,6,9,12-Tetraoxatetradecanoic acid, 14-[bromo-4-(1,1-dimethylhexyl)phenoxy]- (9CI)
CAS Number:
100345-07-1
Molecular Formula:
C24H39BrO7
Molecular Weight:
519.4663
IUPAC Name:
2-[2-[2-[2-[2-[2-bromo-4-(2-methylheptan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetic acid
InChI:
InChI=1S/C24H39BrO7/c1-4-5-6-9-24(2,3)20-7-8-22(21(25)18-20)32-17-16-30-13-12-28-10-11-29-14-15-31-19-23(26)27/h7-8,18H,4-6,9-17,19H2,1-3H3,(H,26,27)
InChI Key:
VTXLYOPTTFAUPK-UHFFFAOYSA-N
SMILES:
CCCCCC(c1ccc(c(c1)Br)OCCOCCOCCOCCOCC(=O)O)(C)C
Properties
Complexity:
475
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
518.188g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
519.473g/mol
Monoisotopic Mass:
518.188g/mol
Rotatable Bond Count:
20
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.4
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