2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid

C28H36O13 — CID 170852170

About 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid

2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid (PubChem CID 170852170) has the molecular formula C28H36O13 and a molecular weight of 580.58 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid.

Molecular Properties

• Compound Name: 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
• PubChem CID: 170852170
• Molecular Formula: C28H36O13
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.22
• IUPAC Name: 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid
• SMILES: CC(C)(CO)CO.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.OCCCCCCO
• InChI: InChI=1S/C9H4O5.C8H6O4.C6H14O2.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7(10)5-1-2-6(4-3-5)8(11)12;7-5-3-1-2-4-6-8;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12);7-8H,1-6H2;6-7H,3-4H2,1-2H3
• InChIKey: LZLZRIZYLYQHRI-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 236.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	2.31
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid?

The IUPAC name of 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid (CID 170852170) is 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid.

What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid?

The canonical SMILES for 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid is CC(C)(CO)CO.O=C(O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)OC2=O.OCCCCCCO.

What is the InChIKey of 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid?

The InChIKey is LZLZRIZYLYQHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C8H6O4.C6H14O2.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7(10)5-1-2-6(4-3-5)8(11)12;7-5-3-1-2-4-6-8;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12);7-8H,1-6H2;6-7H,3-4H2,1-2H3.

What are the key properties of 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid?

2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid has a molecular weight of 580.58 g/mol, XLogP of 2.31, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;hexane-1,6-diol;terephthalic acid is sourced from PubChem (CID 170852170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).