(E)-2-cyano-3-(4-hexadecan-7-yl-1,3-benzodioxol-5-yl)prop-2-enoic acid

Systemtic Name: (E)-2-cyano-3-(4-hexadecan-7-yl-1,3-benzodioxol-5-yl)prop-2-enoic acid Openeye Name: (E)-2-cyano-3-[4-(1-hexyldecyl)-1,3-benzodioxol-5-yl]prop-2-enoic acid CAS Name: (E)-2-cyano-3-(4-hexadecan-7-yl-1,3-benzodioxol-5-yl)-2-propenoic acid IUPAC Name: (E)-2-cyano-3-(4-hexadecan-7-yl-1,3-benzodioxol-5-yl)prop-2-enoic acid Traditional Name: (E)-2-cyano-3-[4-(1-hexyldecyl)-1,3-benzodioxol-5-yl]acrylic acid Formula: C27H39NO4 MolecularWeight: 441.60286

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC(CCCCCC)C1=C(C=CC2=C1OCO2)C=C(C#N)C(=O)O

Isomeric SMILES

CCCCCCCCCC(CCCCCC)C1=C(C=CC2=C1OCO2)/C=C(\C#N)/C(=O)O

InChI

InChI=1S/C27H39NO4/c1-3-5-7-9-10-11-13-15-21(14-12-8-6-4-2)25-22(18-23(19-28)27(29)30)16-17-24-26(25)32-20-31-24/h16-18,21H,3-15,20H2,1-2H3,(H,29,30)/b23-18+