Cas no 88805-36-1 (Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxobutyl)-)
88805-36-1 structure
Product Name:Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxobutyl)-
CAS No:88805-36-1
MF:C11H14O5
MW:226.225863933563
CID:1931618
PubChem ID:13391544
Update Time:2025-04-21
Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxobutyl)- Chemical and Physical Properties
Names and Identifiers
-
- Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxobutyl)-
- 3,5-Dioxo-4-(1-oxobutyl)cyclohexanecarboxylic acid
- 3,5-dioxo-4-butyryl-cyclohexane carboxylic acid
- DTXSID401230531
- SCHEMBL9788268
- 88805-36-1
-
- Inchi： 1S/C11H14O5/c1-2-3-7(12)10-8(13)4-6(11(15)16)5-9(10)14/h6,10H,2-5H2,1H3,(H,15,16)
- InChI Key： NBTOPABAEIPJJB-UHFFFAOYSA-N
- SMILES： O=C1CC(C(=O)O)CC(C1C(CCC)=O)=O
Computed Properties
- Exact Mass: 226.08412354Da
- Monoisotopic Mass: 226.08412354Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 326
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: -0.1
- Topological Polar Surface Area: 88.5?2
Cyclohexanecarboxylic acid, 3,5-dioxo-4-(1-oxobutyl)- Related Literature
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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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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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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