13-(3-bromanylphenoxy)-8-ethanoyl-12-oxidanyl-tridec-5-ynoic acid

Systemtic Name: 13-(3-bromanylphenoxy)-8-ethanoyl-12-oxidanyl-tridec-5-ynoic acid Openeye Name: 8-acetyl-13-(3-bromophenoxy)-12-hydroxy-tridec-5-ynoic acid CAS Name: 8-acetyl-13-(3-bromophenoxy)-12-hydroxy-5-tridecynoic acid IUPAC Name: 8-acetyl-13-(3-bromophenoxy)-12-hydroxytridec-5-ynoic acid Traditional Name: 8-acetyl-13-(3-bromophenoxy)-12-hydroxy-tridec-5-ynoic acid Formula: C21H27BrO5 MolecularWeight: 439.34008

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)C(CCCC(COC1=CC(=CC=C1)Br)O)CC#CCCCC(=O)O

Isomeric SMILES

CC(=O)C(CCCC(COC1=CC(=CC=C1)Br)O)CC#CCCCC(=O)O

InChI

InChI=1S/C21H27BrO5/c1-16(23)17(8-4-2-3-5-13-21(25)26)9-6-11-19(24)15-27-20-12-7-10-18(22)14-20/h7,10,12,14,17,19,24H,3,5-6,8-9,11,13,15H2,1H3,(H,25,26)