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89822-43-5 | Heptanal, 3-[1-[(acetyloxy)methyl]ethenyl]-6-hydroxy-
CAS No: 89822-43-5 Catalog No: AG003XUG MDL No:
Product Description
Catalog Number:
AG003XUG
Chemical Name:
Heptanal, 3-[1-[(acetyloxy)methyl]ethenyl]-6-hydroxy-
CAS Number:
89822-43-5
Molecular Formula:
C12H20O4
Molecular Weight:
228.2848
IUPAC Name:
[6-hydroxy-2-methylidene-3-(2-oxoethyl)heptyl] acetate
InChI:
InChI=1S/C12H20O4/c1-9(8-16-11(3)15)12(6-7-13)5-4-10(2)14/h7,10,12,14H,1,4-6,8H2,2-3H3
InChI Key:
ICPZNULAUMKGDN-UHFFFAOYSA-N
SMILES:
O=CCC(C(=C)COC(=O)C)CCC(O)C
Properties
Complexity:
247
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.136g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
228.288g/mol
Monoisotopic Mass:
228.136g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
1
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