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749-99-5 | Octanoic acid,5-(hydroxymethyl)-2-methyl-4-[[(1-oxooctyl)oxy]methyl]-3-pyridinyl ester
CAS No: 749-99-5 Catalog No: AG0057FS MDL No:
Product Description
Catalog Number:
AG0057FS
Chemical Name:
Octanoic acid,5-(hydroxymethyl)-2-methyl-4-[[(1-oxooctyl)oxy]methyl]-3-pyridinyl ester
CAS Number:
749-99-5
Molecular Formula:
C24H39NO5
Molecular Weight:
421.5702
IUPAC Name:
[5-(hydroxymethyl)-2-methyl-3-octanoyloxypyridin-4-yl]methyl octanoate
InChI:
InChI=1S/C24H39NO5/c1-4-6-8-10-12-14-22(27)29-18-21-20(17-26)16-25-19(3)24(21)30-23(28)15-13-11-9-7-5-2/h16,26H,4-15,17-18H2,1-3H3
InChI Key:
IVCPRWHRGQGMPM-UHFFFAOYSA-N
SMILES:
CCCCCCCC(=O)OCc1c(CO)cnc(c1OC(=O)CCCCCCC)C
EC Number:
212-025-6
UNII:
523OR471EF
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
421.283g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
421.578g/mol
Monoisotopic Mass:
421.283g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
85.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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