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100334-75-6 | Butanedioic acid, 2-(phenylmethyl)-, 4-(1,1-dimethylethyl) ester
CAS No: 100334-75-6 Catalog No: AG0001N0 MDL No:
Product Description
Catalog Number:
AG0001N0
Chemical Name:
Butanedioic acid, 2-(phenylmethyl)-, 4-(1,1-dimethylethyl) ester
CAS Number:
100334-75-6
Molecular Formula:
C15H19O4-
Molecular Weight:
263.3090
IUPAC Name:
2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
InChI:
InChI=1S/C15H20O4/c1-15(2,3)19-13(16)10-12(14(17)18)9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,17,18)/p-1
InChI Key:
TWMRLCPQQCHIBH-UHFFFAOYSA-M
SMILES:
O=C(OC(C)(C)C)CC(C(=O)[O-])Cc1ccccc1
Properties
Complexity:
305
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
263.128g/mol
Formal Charge:
-1
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
263.313g/mol
Monoisotopic Mass:
263.128g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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