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100214-87-7 | Docosanoic acid, ester with 1,2-propanediol
CAS No: 100214-87-7 Catalog No: AG0001A7 MDL No:
Product Description
Catalog Number:
AG0001A7
Chemical Name:
Docosanoic acid, ester with 1,2-propanediol
CAS Number:
100214-87-7
Molecular Formula:
C25H52O4
Molecular Weight:
416.6780
IUPAC Name:
docosanoic acid;propane-1,2-diol
InChI:
InChI=1S/C22H44O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24;1-3(5)2-4/h2-21H2,1H3,(H,23,24);3-5H,2H2,1H3
InChI Key:
HJJZFSVYWJHHFE-UHFFFAOYSA-N
SMILES:
OCC(O)C.CCCCCCCCCCCCCCCCCCCCCC(=O)O
Properties
Complexity:
271
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.387g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
416.687g/mol
Monoisotopic Mass:
416.387g/mol
Rotatable Bond Count:
21
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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