benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid

C22H22O11 — CID 88694862

IUPACbenzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCC(C)(CO)CO.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H4O5.C8H6O4.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7(10)5-2-1-3-6(4-5)8(11)12;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyUVLKDCKVBBAENT-UHFFFAOYSA-N
MW462.41 g/mol
LogP1.78
Rot. Bonds5

About benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid

benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid (PubChem CID 88694862) has the molecular formula C22H22O11 and a molecular weight of 462.41 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
PubChem CID88694862
Molecular FormulaC22H22O11
Molecular Weight462.41 g/mol
Exact Mass462.12
IUPAC Namebenzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid
SMILESCC(C)(CO)CO.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H4O5.C8H6O4.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7(10)5-2-1-3-6(4-5)8(11)12;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3
InChIKeyUVLKDCKVBBAENT-UHFFFAOYSA-N
XLogP1.78
TPSA195.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.41
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid (CID 88694862) is benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid is CC(C)(CO)CO.O=C(O)c1ccc2c(c1)C(=O)OC2=O.O=C(O)c1cccc(C(=O)O)c1.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
The InChIKey is UVLKDCKVBBAENT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.C8H6O4.C5H12O2/c10-7(11)4-1-2-5-6(3-4)9(13)14-8(5)12;9-7(10)5-2-1-3-6(4-5)8(11)12;1-5(2,3-6)4-7/h1-3H,(H,10,11);1-4H,(H,9,10)(H,11,12);6-7H,3-4H2,1-2H3.
What are the key properties of benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid?
benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid has a molecular weight of 462.41 g/mol, XLogP of 1.78, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 88694862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).