Cas no 77054-11-6 (2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione)
![2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione structure](https://ossimg.kuujia.com/scimg/77500/77054-11-6x500.png)
77054-11-6 structure
Product Name:2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione
CAS No:77054-11-6
MF:C23H22O5
MW:378.417787075043
CID:1786511
PubChem ID:3059715
Update Time:2025-04-21
2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione Chemical and Physical Properties
Names and Identifiers
-
- 2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione
- DTXSID60227852
- 2-(3-(1,3-Benzodioxol-5-yl)-1-oxopropyl)-5-(4-methylphenyl)-1,3-cyclohexanedione
- SCHEMBL11164970
- 77054-11-6
- 1,3-Cyclohexanedione, 2-(3-(1,3-benzodioxol-5-yl)-1-oxopropyl)-5-(4-methylphenyl)-
-
- Inchi： 1S/C23H22O5/c1-14-2-6-16(7-3-14)17-11-19(25)23(20(26)12-17)18(24)8-4-15-5-9-21-22(10-15)28-13-27-21/h2-3,5-7,9-10,17,23H,4,8,11-13H2,1H3
- InChI Key： ZWYGPLBQMNOEOQ-UHFFFAOYSA-N
- SMILES： O=C1C(C(CCC2=CC=C3C(=C2)OCO3)=O)C(CC(C2C=CC(C)=CC=2)C1)=O
Computed Properties
- Exact Mass: 378.14672380g/mol
- Monoisotopic Mass: 378.14672380g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 28
- Rotatable Bond Count: 5
- Complexity: 588
- 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: 3.4
- Topological Polar Surface Area: 69.7?2
2-[3-(1,3-benzodioxol-5-yl)propanoyl]-5-(4-methylphenyl)cyclohexane-1,3-dione Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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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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Xiaotong Feng,Lei Bian,Jie Ma,Lei Zhou,Xiayan Wang,Guangsheng Guo,Qiaosheng Pu Chem. Commun., 2019,55, 3963-3966
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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