2-[4-(2-methylpropyl)phenyl]propanoic acid; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-(4-isobutylphenyl)propanoic acid; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 2-(4-isobutylphenyl)propionic acid Formula: C21H28N4O4 MolecularWeight: 400.47142

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C13H18O2.C8H10N4O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4-7,9-10H,8H2,1-3H3,(H,14,15);4H,1-3H3