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116888-91-6 | 2-Butenoic acid, 3-methoxy-, 1,1-dimethylethyl ester
CAS No: 116888-91-6 Catalog No: AG000DCZ MDL No:
Product Description
Catalog Number:
AG000DCZ
Chemical Name:
2-Butenoic acid, 3-methoxy-, 1,1-dimethylethyl ester
CAS Number:
116888-91-6
Molecular Formula:
C9H16O3
Molecular Weight:
172.2215
IUPAC Name:
tert-butyl 3-methoxybut-2-enoate
InChI:
InChI=1S/C9H16O3/c1-7(11-5)6-8(10)12-9(2,3)4/h6H,1-5H3
InChI Key:
UISVNTFTDKGQAY-UHFFFAOYSA-N
SMILES:
COC(=CC(=O)OC(C)(C)C)C
Properties
Complexity:
186
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
172.11g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
172.224g/mol
Monoisotopic Mass:
172.11g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
1.7
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