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89222-14-0 | Propanedioic acid, (hexahydro-1H-azepin-1-yl)-, diethyl ester
CAS No: 89222-14-0 Catalog No: AG0043XJ MDL No:
Product Description
Catalog Number:
AG0043XJ
Chemical Name:
Propanedioic acid, (hexahydro-1H-azepin-1-yl)-, diethyl ester
CAS Number:
89222-14-0
Molecular Formula:
C13H23NO4
Molecular Weight:
257.3260
IUPAC Name:
diethyl 2-(azepan-1-yl)propanedioate
InChI:
InChI=1S/C13H23NO4/c1-3-17-12(15)11(13(16)18-4-2)14-9-7-5-6-8-10-14/h11H,3-10H2,1-2H3
InChI Key:
ORSJBYDUYFUETN-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(=O)OCC)N1CCCCCC1
Properties
Complexity:
254
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
257.163g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.33g/mol
Monoisotopic Mass:
257.163g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
55.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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