Cas no 72163-24-7 ( )
structure
Product Name:
CAS No:72163-24-7
MF:C12H16O4
MW:224.253044128418
CID:976949
PubChem ID:5359009
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
-
- methyl (2Z)-2-(7a-methyl-2-oxo-4,5,6,7-tetrahydro-3aH-1-benzofuran-3-ylidene)acetate
- DTXSID00418545
- NSC-294088
- NSC294088
- 72163-24-7
-
-
- Inchi： 1S/C12H16O4/c1-12-6-4-3-5-9(12)8(11(14)16-12)7-10(13)15-2/h7,9H,3-6H2,1-2H3/b8-7-
- InChI Key： OLQQKEWSROOQRK-FPLPWBNLSA-N
- SMILES： O1C(/C(=C\C(=O)OC)/C2CCCCC12C)=O
Computed Properties
- Exact Mass: 224.10488
- Monoisotopic Mass: 224.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 358
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.7
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- PSA: 52.6
Related Literature
-
Stephen P. Fletcher,Richard B. C. Jagt,Ben L. Feringa Chem. Commun., 2007, 2578-2580
-
Kaiyuan Huang,Wangkang Qiu,Meilian Ou,Xiaorui Liu,Zenan Liao,Sheng Chu RSC Adv., 2020,10, 18824-18829
-
Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
-
James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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