benzoic acid; 2-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-3-carboxylate

Systemtic Name: benzoic acid; 2-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-3-carboxylate Openeye Name: benzoic acid; 2-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-3-carboxylate CAS Name: benzoic acid; 2-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-3-carboxylate IUPAC Name: benzoic acid; 2-methyl-5,6,7,8,9,10-hexahydrobenzo[8]annulene-3-carboxylate Traditional Name: benzoic acid; 2-methyl-5,6,7,8,9,10-hexahydrobenzocyclooctene-3-carboxylate Formula: C21H23O4- MolecularWeight: 339.40492

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(CCCCCC2)C=C1C(=O)[O-].C1=CC=C(C=C1)C(=O)O

Isomeric SMILES

CC1=CC2=C(CCCCCC2)C=C1C(=O)[O-].C1=CC=C(C=C1)C(=O)O

InChI

InChI=1S/C14H18O2.C7H6O2/c1-10-8-11-6-4-2-3-5-7-12(11)9-13(10)14(15)16;8-7(9)6-4-2-1-3-5-6/h8-9H,2-7H2,1H3,(H,15,16);1-5H,(H,8,9)/p-1