Cas no 477904-47-5 ( )
structure
Product Name:
CAS No:477904-47-5
MF:C13H20O3
MW:224.296104431152
CID:931390
Update Time:2022-07-27
Chemical and Physical Properties
Names and Identifiers
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- 2-Cyclohexen-1-one, 4-hydroxy-4-[(1Z)-4-hydroxy-1-butenyl]-3,5,5-trimethyl- (9CI)
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- Inchi： 1S/C13H20O3/c1-10-8-11(15)9-12(2,3)13(10,16)6-4-5-7-14/h4,6,8,14,16H,5,7,9H2,1-3H3/b6-4-
- InChI Key： MNMWNVRFOWCPHF-XQRVVYSFSA-N
- SMILES： C1(=O)CC(C)(C)C(O)(/C=C\CCO)C(C)=C1
Computed Properties
- Exact Mass: 224.141
- Monoisotopic Mass: 224.141
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 339
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 57.5A^2
Related Literature
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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