3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-ynoic acid

Systemtic Name: 3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-ynoic acid Openeye Name: 3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-ynoic acid CAS Name: 3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]-2-propynoic acid IUPAC Name: 3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]prop-2-ynoic acid Traditional Name: 3-[4-[7-(1-adamantyl)-1,3-benzodioxol-5-yl]phenyl]propiolic acid Formula: C26H24O4 MolecularWeight: 400.46636

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C4=C5C(=CC(=C4)C6=CC=C(C=C6)C#CC(=O)O)OCO5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C4=C5C(=CC(=C4)C6=CC=C(C=C6)C#CC(=O)O)OCO5

InChI

InChI=1S/C26H24O4/c27-24(28)6-3-16-1-4-20(5-2-16)21-10-22(25-23(11-21)29-15-30-25)26-12-17-7-18(13-26)9-19(8-17)14-26/h1-2,4-5,10-11,17-19H,7-9,12-15H2,(H,27,28)