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766546-34-3 | Benzenebutanoic acid, 4-nitro-, 3,3-dimethylbutyl ester
CAS No: 766546-34-3 Catalog No: AG005AK7 MDL No:
Product Description
Catalog Number:
AG005AK7
Chemical Name:
Benzenebutanoic acid, 4-nitro-, 3,3-dimethylbutyl ester
CAS Number:
766546-34-3
Molecular Formula:
C16H23NO4
Molecular Weight:
293.3581
IUPAC Name:
3,3-dimethylbutyl 4-(4-nitrophenyl)butanoate
InChI:
InChI=1S/C16H23NO4/c1-16(2,3)11-12-21-15(18)6-4-5-13-7-9-14(10-8-13)17(19)20/h7-10H,4-6,11-12H2,1-3H3
InChI Key:
OGXPZWBBWKEKJT-UHFFFAOYSA-N
SMILES:
O=C(OCCC(C)(C)C)CCCc1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
335
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
293.163g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
293.363g/mol
Monoisotopic Mass:
293.163g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
72.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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