2,2-Dimethyl-1,3,5-pentanetricarboxylic Acid - CAS 62934-90-1
Catalog: |
BB067200 |
Product Name: |
2,2-Dimethyl-1,3,5-pentanetricarboxylic Acid |
CAS: |
62934-90-1 |
Synonyms: |
2,2-dimethylpentane-1,3,5-tricarboxylic acid; 2,2-Dimethyl-1,3,5-pentanetricarboxylic Acid |
IUPAC Name: | 2,2-dimethylpentane-1,3,5-tricarboxylic acid |
Description: | 2,2-Dimethyl-1,3,5-pentanetricarboxylic Acid is synthesized from ethyl 3-methyl-2-butenoate (E925065) and ethyl cyanoacetate (E905555). |
Molecular Weight: | 232.23 |
Molecular Formula: | C10H16O6 |
Canonical SMILES: | CC(C)(CC(=O)O)C(CCC(=O)O)C(=O)O |
InChI: | InChI=1S/C10H16O6/c1-10(2,5-8(13)14)6(9(15)16)3-4-7(11)12/h6H,3-5H2,1-2H3,(H,11,12)(H,13,14)(H,15,16) |
InChI Key: | SRXBEKYXSVLAPC-UHFFFAOYSA-N |
References: | Barnes, D. et al. J. Am. Chem. Soc., 124, 13097 (2002). |
Complexity: | 294 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 232.09468823 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 3 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 232.09468823 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 112Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.3 |
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