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89822-09-3 | Heptanal, 3-[1-[(acetyloxy)methyl]ethenyl]-6-oxo-, (R)-
CAS No: 89822-09-3 Catalog No: AG003Z61 MDL No:
Product Description
Catalog Number:
AG003Z61
Chemical Name:
Heptanal, 3-[1-[(acetyloxy)methyl]ethenyl]-6-oxo-, (R)-
CAS Number:
89822-09-3
Molecular Formula:
C12H18O4
Molecular Weight:
226.2689
IUPAC Name:
[2-methylidene-6-oxo-3-(2-oxoethyl)heptyl] acetate
InChI:
InChI=1S/C12H18O4/c1-9(8-16-11(3)15)12(6-7-13)5-4-10(2)14/h7,12H,1,4-6,8H2,2-3H3
InChI Key:
NVLAEAJTTREDRA-UHFFFAOYSA-N
SMILES:
O=CC[C@H](C(=C)COC(=O)C)CCC(=O)C
Properties
Complexity:
281
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.121g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.272g/mol
Monoisotopic Mass:
226.121g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
60.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.5
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