Cas no 72236-76-1 (3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid)
72236-76-1 structure
Product Name:3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid
CAS No:72236-76-1
MF:C15H18O3
MW:246.301624774933
CID:1753790
PubChem ID:51560
Update Time:2025-04-21
3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid Chemical and Physical Properties
Names and Identifiers
-
- 3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid
- 3-(2-benzofuranyl)-2,2-dimethyl-3-ethylpropionic acid
- α,α-Dimethyl-β-ethyl-2-benzofuranpropionic acid
- 2-BENZOFURANPROPANOIC ACID, alpha,alpha-DIMETHYL-beta-ETHYL-
- beta-ethyl-alpha,alpha-dimethyl-2-benzofuranpropanoic acid
- UNII-VRS92F4K5X
- 2-BENZOFURANPROPANOIC ACID, .BETA.-ETHYL-.ALPHA.,.ALPHA.-DIMETHYL-
- alpha,alpha-Dimethyl-beta-ethyl-2-benzofuranpropanoic acid
- BRN 4457212
- DTXSID40992970
- .BETA.-ETHYL-.ALPHA.,.ALPHA.-DIMETHYL-2-BENZOFURANPROPANOIC ACID
- 72236-76-1
- Q27291992
- VRS92F4K5X
-
- Inchi： 1S/C15H18O3/c1-4-11(15(2,3)14(16)17)13-9-10-7-5-6-8-12(10)18-13/h5-9,11H,4H2,1-3H3,(H,16,17)
- InChI Key： DKKKSMSZSDVSSS-UHFFFAOYSA-N
- SMILES： O1C2C=CC=CC=2C=C1C(CC)C(C(=O)O)(C)C
Computed Properties
- Exact Mass: 246.12564
- Monoisotopic Mass: 246.125594432g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 4
- Complexity: 311
- 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: 3.7
- Topological Polar Surface Area: 50.4?2
Experimental Properties
- PSA: 50.44
3-(1-benzofuran-2-yl)-2,2-dimethylpentanoic acid Related Literature
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
-
Bidou Wang,Xifeng Chen Analyst, 2014,139, 5695-5699
-
4. An autonomous self-optimizing flow machine for the synthesis of pyridine–oxazoline (PyOX) ligands?Eric Wimmer,Daniel Cortés-Borda,Solène Brochard,Elvina Barré,Charlotte Truchet,Fran?ois-Xavier Felpin React. Chem. Eng., 2019,4, 1608-1615
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