2-(hexadecylamino)-5-[(E)-3-oxidanylidene-3-(2-oxidanylpropoxy)prop-1-enyl]benzoic acid

Systemtic Name: 2-(hexadecylamino)-5-[(E)-3-oxidanylidene-3-(2-oxidanylpropoxy)prop-1-enyl]benzoic acid Openeye Name: 2-(hexadecylamino)-5-[(E)-3-(2-hydroxypropoxy)-3-oxo-prop-1-enyl]benzoic acid CAS Name: 2-(hexadecylamino)-5-[(E)-3-(2-hydroxypropoxy)-3-oxoprop-1-enyl]benzoic acid IUPAC Name: 2-(hexadecylamino)-5-[(E)-3-(2-hydroxypropoxy)-3-oxoprop-1-enyl]benzoic acid Traditional Name: 2-(cetylamino)-5-[(E)-3-(2-hydroxypropoxy)-3-keto-prop-1-enyl]benzoic acid Formula: C29H47NO5 MolecularWeight: 489.68718

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCNC1=C(C=C(C=C1)C=CC(=O)OCC(C)O)C(=O)O

Isomeric SMILES

CCCCCCCCCCCCCCCCNC1=C(C=C(C=C1)/C=C/C(=O)OCC(C)O)C(=O)O

InChI

InChI=1S/C29H47NO5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-30-27-19-17-25(22-26(27)29(33)34)18-20-28(32)35-23-24(2)31/h17-20,22,24,30-31H,3-16,21,23H2,1-2H3,(H,33,34)/b20-18+