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87696-60-4 | 2-Heptenoic acid, 3,6,6-trimethyl-5-oxo-, ethyl ester, (E)-
CAS No: 87696-60-4 Catalog No: AG004K7G MDL No:
Product Description
Catalog Number:
AG004K7G
Chemical Name:
2-Heptenoic acid, 3,6,6-trimethyl-5-oxo-, ethyl ester, (E)-
CAS Number:
87696-60-4
Molecular Formula:
C12H20O3
Molecular Weight:
212.2854
IUPAC Name:
ethyl 3,6,6-trimethyl-5-oxohept-2-enoate
InChI:
InChI=1S/C12H20O3/c1-6-15-11(14)8-9(2)7-10(13)12(3,4)5/h8H,6-7H2,1-5H3
InChI Key:
ZXLGQYUQTMHWDP-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C(/CC(=O)C(C)(C)C)\C
Properties
Complexity:
269
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
212.141g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
212.289g/mol
Monoisotopic Mass:
212.141g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.6
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