2-Cyano-3-(2,4,6-trimethylphenyl)propionic Acid - CAS 2044707-18-6
Catalog: |
BB015968 |
Product Name: |
2-Cyano-3-(2,4,6-trimethylphenyl)propionic Acid |
CAS: |
2044707-18-6 |
Synonyms: |
2-cyano-3-(2,4,6-trimethylphenyl)propanoic acid; 2-cyano-3-(2,4,6-trimethylphenyl)propanoic acid |
IUPAC Name: | 2-cyano-3-(2,4,6-trimethylphenyl)propanoic acid |
Description: | 2-Cyano-3-(2,4,6-trimethylphenyl)propionic Acid (CAS# 2044707-18-6 ) is a useful research chemical. |
Molecular Weight: | 217.26 |
Molecular Formula: | C13H15NO2 |
Canonical SMILES: | CC1=CC(=C(C(=C1)C)CC(C#N)C(=O)O)C |
InChI: | InChI=1S/C13H15NO2/c1-8-4-9(2)12(10(3)5-8)6-11(7-14)13(15)16/h4-5,11H,6H2,1-3H3,(H,15,16) |
InChI Key: | ZNIIIOFIDRGUMG-UHFFFAOYSA-N |
Complexity: | 292 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 217.110278721 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 217.110278721 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 61.1 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.8 |
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