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156109-58-9 | Butanedioic acid, 2-(2-phenylethyl)-, 4-(1,1-dimethylethyl) ester, (2R)-
CAS No: 156109-58-9 Catalog No: AG001OJB MDL No:
Product Description
Catalog Number:
AG001OJB
Chemical Name:
Butanedioic acid, 2-(2-phenylethyl)-, 4-(1,1-dimethylethyl) ester, (2R)-
CAS Number:
156109-58-9
Molecular Formula:
C16H21O4-
Molecular Weight:
277.3355
IUPAC Name:
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
InChI:
InChI=1S/C16H22O4/c1-16(2,3)20-14(17)11-13(15(18)19)10-9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,19)
InChI Key:
BKBDCHIWGLDPNK-UHFFFAOYSA-N
SMILES:
O=C(OC(C)(C)C)C[C@H](C(=O)[O-])CCc1ccccc1
Properties
Complexity:
324
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
278.152g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
278.348g/mol
Monoisotopic Mass:
278.152g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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