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123326-12-5 | 4-Pentenoic acid, 2-acetyl-, 2,2-dimethylpropyl ester
CAS No: 123326-12-5 Catalog No: AG001D05 MDL No:
Product Description
Catalog Number:
AG001D05
Chemical Name:
4-Pentenoic acid, 2-acetyl-, 2,2-dimethylpropyl ester
CAS Number:
123326-12-5
Molecular Formula:
C12H20O3
Molecular Weight:
212.2854
IUPAC Name:
2,2-dimethylpropyl 2-acetylpent-4-enoate
InChI:
InChI=1S/C12H20O3/c1-6-7-10(9(2)13)11(14)15-8-12(3,4)5/h6,10H,1,7-8H2,2-5H3
InChI Key:
SFFCNBGNCNISOQ-UHFFFAOYSA-N
SMILES:
C=CCC(C(=O)OCC(C)(C)C)C(=O)C
Properties
Complexity:
248
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:
7
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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