3-Hydroxy-4,4-dimethylglutaric Acid - CAS 927895-14-5
Catalog: |
BB061117 |
Product Name: |
3-Hydroxy-4,4-dimethylglutaric Acid |
CAS: |
927895-14-5 |
Synonyms: |
3-Hydroxy-2,2-dimethyl-pentanedioic Acid, |
IUPAC Name: | 3-hydroxy-2,2-dimethylpentanedioic acid |
Description: | 3-Hydroxy-4,4-dimethylglutaric Acid is an organic pollutant that is present during the spring-summer period across United States. |
Molecular Weight: | 176.17 |
Molecular Formula: | C7H12O5 |
Canonical SMILES: | CC(C)(C(CC(=O)O)O)C(=O)O |
InChI: | InChI=1S/C7H12O5/c1-7(2,6(11)12)4(8)3-5(9)10/h4,8H,3H2,1-2H3,(H,9,10)(H,11,12) |
InChI Key: | CKQZCHBLZBPVRZ-UHFFFAOYSA-N |
References: | Lewandowski, M., et al. Int. J. Env. Anal. Chem., 93, 1084 (2013). |
Complexity: | 196 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 176.06847348 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 176.06847348 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 94.8Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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