2-[4-(2-methylpropyl)phenyl]propanoic acid; 2-(3-phenoxyphenyl)propanoate; dihydrate

Systemtic Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid; 2-(3-phenoxyphenyl)propanoate; dihydrate Openeye Name: 2-(4-isobutylphenyl)propanoic acid; 2-(3-phenoxyphenyl)propanoate; dihydrate CAS Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid; 2-(3-phenoxyphenyl)propanoate; dihydrate IUPAC Name: 2-[4-(2-methylpropyl)phenyl]propanoic acid; 2-(3-phenoxyphenyl)propanoate; dihydrate Traditional Name: 2-(4-isobutylphenyl)propionic acid; 2-(3-phenoxyphenyl)propionate; dihydrate Formula: C28H35O7- MolecularWeight: 483.5733

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O

Isomeric SMILES

CC(C)CC1=CC=C(C=C1)C(C)C(=O)O.CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)[O-].O.O

InChI

InChI=1S/C15H14O3.C13H18O2.2H2O/c1-11(15(16)17)12-6-5-9-14(10-12)18-13-7-3-2-4-8-13;1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;/h2-11H,1H3,(H,16,17);4-7,9-10H,8H2,1-3H3,(H,14,15);2*1H2/p-1