Cas no 61153-87-5 (Butanedioic acid, 2-cyano-2-(1-cyanocycloheptyl)-, diethyl ester)
61153-87-5 structure
Product Name:Butanedioic acid, 2-cyano-2-(1-cyanocycloheptyl)-, diethyl ester
CAS No:61153-87-5
MF:C17H24N2O4
MW:320.383464813232
CID:490366
PubChem ID:71398884
Update Time:2025-04-19
Butanedioic acid, 2-cyano-2-(1-cyanocycloheptyl)-, diethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanedioic acid, 2-cyano-2-(1-cyanocycloheptyl)-, diethyl ester
- diethyl 2-cyano-2-(1-cyanocycloheptyl)butanedioate
- DTXSID30820278
- 61153-87-5
-
- Inchi： 1S/C17H24N2O4/c1-3-22-14(20)11-17(13-19,15(21)23-4-2)16(12-18)9-7-5-6-8-10-16/h3-11H2,1-2H3
- InChI Key： ZXCQCACBHDIDNE-UHFFFAOYSA-N
- SMILES： O(CC)C(C(C#N)(CC(=O)OCC)C1(C#N)CCCCCC1)=O
Computed Properties
- Exact Mass: 320.17372
- Monoisotopic Mass: 320.17360725g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 23
- Rotatable Bond Count: 8
- Complexity: 531
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.6
- Topological Polar Surface Area: 100?2
Experimental Properties
- PSA: 100.18
Butanedioic acid, 2-cyano-2-(1-cyanocycloheptyl)-, diethyl ester Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
61153-87-5 (Butanedioic acid, 2-cyano-2-(1-cyanocycloheptyl)-, diethyl ester) Related Products
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