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100922-16-5 | 2-Butenedioic acid (2E)-, 1-(1,1-dimethylethyl) 4-ethyl ester
CAS No: 100922-16-5 Catalog No: AG00037M MDL No:
Product Description
Catalog Number:
AG00037M
Chemical Name:
2-Butenedioic acid (2E)-, 1-(1,1-dimethylethyl) 4-ethyl ester
CAS Number:
100922-16-5
Molecular Formula:
C10H14O4--
Molecular Weight:
198.2158
IUPAC Name:
2-tert-butyl-3-ethylbut-2-enedioate
InChI:
InChI=1S/C10H16O4/c1-5-6(8(11)12)7(9(13)14)10(2,3)4/h5H2,1-4H3,(H,11,12)(H,13,14)/p-2
InChI Key:
WSKGNKIVFIWLJP-UHFFFAOYSA-L
SMILES:
CC/C(=C(/C(C)(C)C)\C(=O)[O-])/C(=O)[O-]
Properties
Complexity:
270
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
198.089g/mol
Formal Charge:
-2
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
198.218g/mol
Monoisotopic Mass:
198.089g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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