Cas no 52939-72-7 (Pentanedioic acid,3-ethyl-3-hydroxy-)
52939-72-7 structure
Product Name:Pentanedioic acid,3-ethyl-3-hydroxy-
CAS No:52939-72-7
MF:C7H12O5
MW:176.167182922363
CID:369292
PubChem ID:208877
Update Time:2025-04-19
Pentanedioic acid,3-ethyl-3-hydroxy- Chemical and Physical Properties
Names and Identifiers
-
- Pentanedioic acid,3-ethyl-3-hydroxy-
- 3-ethyl-3-hydroxypentanedioic acid
- 3-hydroxy-3-ethylglutaric acid
- 52939-72-7
- DTXSID70200979
- Pentanedioic acid, 3-ethyl-3-hydroxy-
- CHEMBL154522
- SCHEMBL2421001
-
- Inchi： 1S/C7H12O5/c1-2-7(12,3-5(8)9)4-6(10)11/h12H,2-4H2,1H3,(H,8,9)(H,10,11)
- InChI Key： AOKDDUPYCZEHIM-UHFFFAOYSA-N
- SMILES： OC(CC(=O)O)(CC(=O)O)CC
Computed Properties
- Exact Mass: 176.06846
- Monoisotopic Mass: 176.06847348g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 5
- Complexity: 170
- 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
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: -0.7
- Topological Polar Surface Area: 94.8?2
Experimental Properties
- PSA: 94.83
Pentanedioic acid,3-ethyl-3-hydroxy- Related Literature
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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J. M. Granadino-Roldán,M. Fernández-Gómez,A. Navarro,T. Pe?a Ruiz,U. A. Jayasooriya Phys. Chem. Chem. Phys., 2004,6, 1133-1143
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Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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