898792-48-8 Purity
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Specification
The molecular formula is C15H20O5.
The molecular weight is 280.32 g/mol.
The IUPAC name is 7-(2,6-dimethoxyphenyl)-7-oxoheptanoic acid.
The InChI is InChI=1S/C15H20O5/c1-19-12-8-6-9-13(20-2)15(12)11(16)7-4-3-5-10-14(17)18/h6,8-9H,3-5,7,10H2,1-2H3,(H,17,18).
The InChIKey is HPGVUUKWPWFECL-UHFFFAOYSA-N.
The Canonical SMILES is COC1=C(C(=CC=C1)OC)C(=O)CCCCCC(=O)O.
There is one hydrogen bond donor count.
There are five hydrogen bond acceptor counts.
The topological polar surface area is 72.8 Ų.
Yes, the compound is canonicalized.