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102072-63-9 | 13-Hexacosenedioic acid, dimethyl ester, (E)- (9CI)
CAS No: 102072-63-9 Catalog No: AG0006KM MDL No:
Product Description
Catalog Number:
AG0006KM
Chemical Name:
13-Hexacosenedioic acid, dimethyl ester, (E)- (9CI)
CAS Number:
102072-63-9
Molecular Formula:
C28H52O4
Molecular Weight:
452.7101
IUPAC Name:
dimethyl hexacos-13-enedioate
InChI:
InChI=1S/C28H52O4/c1-31-27(29)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28(30)32-2/h3-4H,5-26H2,1-2H3
InChI Key:
TVUDSSLUXVKYTM-UHFFFAOYSA-N
SMILES:
COC(=O)CCCCCCCCCCC/C=C/CCCCCCCCCCCC(=O)OC
Properties
Complexity:
405
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
452.387g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
452.72g/mol
Monoisotopic Mass:
452.387g/mol
Rotatable Bond Count:
26
Topological Polar Surface Area:
52.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
10.5
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