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86325-80-6 | Dodecanoic acid, 2-octyl-3-oxo-, methyl ester
CAS No: 86325-80-6 Catalog No: AG004IV4 MDL No:
Product Description
Catalog Number:
AG004IV4
Chemical Name:
Dodecanoic acid, 2-octyl-3-oxo-, methyl ester
CAS Number:
86325-80-6
Molecular Formula:
C21H40O3
Molecular Weight:
340.5405
IUPAC Name:
methyl 2-octyl-3-oxododecanoate
InChI:
InChI=1S/C21H40O3/c1-4-6-8-10-12-14-16-18-20(22)19(21(23)24-3)17-15-13-11-9-7-5-2/h19H,4-18H2,1-3H3
InChI Key:
FHUJKGZQWUVOKC-UHFFFAOYSA-N
SMILES:
CCCCCCCCCC(=O)C(C(=O)OC)CCCCCCCC
Properties
Complexity:
312
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
340.298g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
340.548g/mol
Monoisotopic Mass:
340.298g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
8.2
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