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18034-04-3 | 6-Heptenoic acid, 2,6-dimethyl-3-oxo-, ethyl ester
CAS No: 18034-04-3 Catalog No: AG0021XS MDL No:
Product Description
Catalog Number:
AG0021XS
Chemical Name:
6-Heptenoic acid, 2,6-dimethyl-3-oxo-, ethyl ester
CAS Number:
18034-04-3
Molecular Formula:
C11H18O3
Molecular Weight:
198.2588
IUPAC Name:
ethyl 2,6-dimethyl-3-oxohept-6-enoate
InChI:
InChI=1S/C11H18O3/c1-5-14-11(13)9(4)10(12)7-6-8(2)3/h9H,2,5-7H2,1,3-4H3
InChI Key:
JZFQBWFDNWORAM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)CCC(=C)C)C
Properties
Complexity:
231
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.126g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.262g/mol
Monoisotopic Mass:
198.126g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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