3-(1-adamantyl)-4-butyl-benzoic acid

Systemtic Name: 3-(1-adamantyl)-4-butyl-benzoic acid Openeye Name: 3-(1-adamantyl)-4-butyl-benzoic acid CAS Name: 3-(1-adamantyl)-4-butylbenzoic acid IUPAC Name: 3-(1-adamantyl)-4-butylbenzoic acid Traditional Name: 3-(1-adamantyl)-4-butyl-benzoic acid Formula: C21H28O2 MolecularWeight: 312.44582

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=C(C=C(C=C1)C(=O)O)C23CC4CC(C2)CC(C4)C3

Isomeric SMILES

CCCCC1=C(C=C(C=C1)C(=O)O)C23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C21H28O2/c1-2-3-4-17-5-6-18(20(22)23)10-19(17)21-11-14-7-15(12-21)9-16(8-14)13-21/h5-6,10,14-16H,2-4,7-9,11-13H2,1H3,(H,22,23)