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188633-42-3 | 2-Butynoic acid, 4-oxo-4-phenyl-, 1,1-dimethylethyl ester
CAS No: 188633-42-3 Catalog No: AG002H2A MDL No:
Product Description
Catalog Number:
AG002H2A
Chemical Name:
2-Butynoic acid, 4-oxo-4-phenyl-, 1,1-dimethylethyl ester
CAS Number:
188633-42-3
Molecular Formula:
C14H14O3
Molecular Weight:
230.2592
IUPAC Name:
tert-butyl 4-oxo-4-phenylbut-2-ynoate
InChI:
InChI=1S/C14H14O3/c1-14(2,3)17-13(16)10-9-12(15)11-7-5-4-6-8-11/h4-8H,1-3H3
InChI Key:
LXIFSKVVFBZPMH-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)C#CC(=O)OC(C)(C)C
Properties
Complexity:
356
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
230.094g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
230.263g/mol
Monoisotopic Mass:
230.094g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
43.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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