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82351-48-2 | 2-Hexenoic acid, 4,4-dimethyl-6-oxo-, ethyl ester, (E)-
CAS No: 82351-48-2 Catalog No: AG00541A MDL No:
Product Description
Catalog Number:
AG00541A
Chemical Name:
2-Hexenoic acid, 4,4-dimethyl-6-oxo-, ethyl ester, (E)-
CAS Number:
82351-48-2
Molecular Formula:
C10H16O3
Molecular Weight:
184.2322
IUPAC Name:
ethyl 4,4-dimethyl-6-oxohex-2-enoate
InChI:
InChI=1S/C10H16O3/c1-4-13-9(12)5-6-10(2,3)7-8-11/h5-6,8H,4,7H2,1-3H3
InChI Key:
XRONFQYHFLNTFG-UHFFFAOYSA-N
SMILES:
O=CCC(/C=C/C(=O)OCC)(C)C
Properties
Complexity:
204
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.11g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
184.235g/mol
Monoisotopic Mass:
184.11g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.5
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