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Home > Nitro Compounds > 82343-45-1
82343-45-1 | 2-Pentenoic acid, 5-hydroxy-3-methyl-5-(4-nitrophenyl)-, ethyl ester, (E)-
CAS No: 82343-45-1 Catalog No: AG00541E MDL No:
Product Description
Catalog Number:
AG00541E
Chemical Name:
2-Pentenoic acid, 5-hydroxy-3-methyl-5-(4-nitrophenyl)-, ethyl ester, (E)-
CAS Number:
82343-45-1
Molecular Formula:
C14H17NO5
Molecular Weight:
279.2885
IUPAC Name:
ethyl 5-hydroxy-3-methyl-5-(4-nitrophenyl)pent-2-enoate
InChI:
InChI=1S/C14H17NO5/c1-3-20-14(17)9-10(2)8-13(16)11-4-6-12(7-5-11)15(18)19/h4-7,9,13,16H,3,8H2,1-2H3
InChI Key:
RDHUSKLTRPCPSY-UHFFFAOYSA-N
SMILES:
CCOC(=O)/C=C(/CC(c1ccc(cc1)[N+](=O)[O-])O)\C
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
279.111g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
279.292g/mol
Monoisotopic Mass:
279.111g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
92.4A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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