Benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
Completing data — refresh the page later to see the latest
Basic information
- Standard SMILES
CC(C)(CO)CO.CC(C)(CO)COC(=O)C(C)(C)CO.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cccc(C(=O)O)c1.OCC1CCC(CO)CC1- InChIKey
QBIAVLRBKKYZTR-UHFFFAOYSA-N- Molecular formula
- C48H64O21
- Average molar mass
- 977 g/mol
- Monoisotopic mass
- 976.39400905
Names & identifiers
- Preferred name
- Benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
- IUPAC
- benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;(3-hydroxy-2,2-dimethylpropyl) 3-hydroxy-2,2-dimethylpropanoate;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
Database identifiers
- PubChem CID
- 173149
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 378 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 15
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 970
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