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88931-71-9 | 2-Heptenoic acid, 7-iodo-3-methyl-, 1,1-dimethylethyl ester
CAS No: 88931-71-9 Catalog No: AG0048S6 MDL No:
Product Description
Catalog Number:
AG0048S6
Chemical Name:
2-Heptenoic acid, 7-iodo-3-methyl-, 1,1-dimethylethyl ester
CAS Number:
88931-71-9
Molecular Formula:
C12H21IO2
Molecular Weight:
324.1984
IUPAC Name:
tert-butyl 7-iodo-3-methylhept-2-enoate
InChI:
InChI=1S/C12H21IO2/c1-10(7-5-6-8-13)9-11(14)15-12(2,3)4/h9H,5-8H2,1-4H3
InChI Key:
JELPEKGEDZWHAD-UHFFFAOYSA-N
SMILES:
ICCCCC(=CC(=O)OC(C)(C)C)C
Properties
Complexity:
226
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
324.059g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
324.202g/mol
Monoisotopic Mass:
324.059g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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