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27640-89-7 | 13-Docosenoic acid, (13Z)-13-docosen-1-yl ester, (13Z)-
CAS No: 27640-89-7 Catalog No: AG002UBC MDL No:
Product Description
Catalog Number:
AG002UBC
Chemical Name:
13-Docosenoic acid, (13Z)-13-docosen-1-yl ester, (13Z)-
CAS Number:
27640-89-7
Molecular Formula:
C44H84O2
Molecular Weight:
645.1366
IUPAC Name:
[(Z)-docos-13-enyl] (Z)-docos-13-enoate
InChI:
InChI=1S/C44H84O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-46-44(45)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-43H2,1-2H3/b19-17-,20-18-
InChI Key:
BZUVPTAFNJMPEZ-CLFAGFIQSA-N
SMILES:
CCCCCCCC/C=C\CCCCCCCCCCCCOC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
EC Number:
248-587-4
UNII:
12GCW2UZK6
Properties
Complexity:
621
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
644.647g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
645.154g/mol
Monoisotopic Mass:
644.647g/mol
Rotatable Bond Count:
40
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
19.8
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