3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoic acid; 2,2-dimethylpropane-1,3-diol

Systemtic Name: 3-(3,5-ditert-butyl-4-oxidanyl-phenyl)propanoic acid; 2,2-dimethylpropane-1,3-diol Openeye Name: 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propanoic acid; 2,2-dimethylpropane-1,3-diol CAS Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid; 2,2-dimethylpropane-1,3-diol IUPAC Name: 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid; 2,2-dimethylpropane-1,3-diol Traditional Name: 3-(3,5-ditert-butyl-4-hydroxy-phenyl)propionic acid; 2,2-dimethylpropane-1,3-diol Formula: C73H116O14 MolecularWeight: 1217.69374

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(CO)CO

Isomeric SMILES

CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)O.CC(C)(CO)CO

InChI

InChI=1S/4C17H26O3.C5H12O2/c4*1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6;1-5(2,3-6)4-7/h4*9-10,20H,7-8H2,1-6H3,(H,18,19);6-7H,3-4H2,1-2H3