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113704-09-9 | 4-Heptenoic acid, 2-acetyl-2,4-dimethyl-, ethyl ester
CAS No: 113704-09-9 Catalog No: AG0009EL MDL No:
Product Description
Catalog Number:
AG0009EL
Chemical Name:
4-Heptenoic acid, 2-acetyl-2,4-dimethyl-, ethyl ester
CAS Number:
113704-09-9
Molecular Formula:
C13H22O3
Molecular Weight:
226.3120
IUPAC Name:
ethyl 2-acetyl-2,4-dimethylhept-4-enoate
InChI:
InChI=1S/C13H22O3/c1-6-8-10(3)9-13(5,11(4)14)12(15)16-7-2/h8H,6-7,9H2,1-5H3
InChI Key:
YCRMEIZTSDFDBX-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)C)(CC(=CCC)C)C
Properties
Complexity:
292
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
226.157g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
226.316g/mol
Monoisotopic Mass:
226.157g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
3.1
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