decanedioic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol

Systemtic Name: decanedioic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Openeye Name: decanedioic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol CAS Name: decanedioic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol IUPAC Name: decanedioic acid; 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-(hydroxymethyl)propane-1,3-diol Traditional Name: 2,2-dimethylpropane-1,3-diol; 2-ethyl-2-methylol-propane-1,3-diol; sebacic acid Formula: C21H44O9 MolecularWeight: 440.56866

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)(CO)CO.CC(C)(CO)CO.C(CCCCC(=O)O)CCCC(=O)O

Isomeric SMILES

CCC(CO)(CO)CO.CC(C)(CO)CO.C(CCCCC(=O)O)CCCC(=O)O

InChI

InChI=1S/C10H18O4.C6H14O3.C5H12O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;1-2-6(3-7,4-8)5-9;1-5(2,3-6)4-7/h1-8H2,(H,11,12)(H,13,14);7-9H,2-5H2,1H3;6-7H,3-4H2,1-2H3