benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid

C45H50O23 — CID 170852163

IUPACbenzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid
SMILESCC(C)(CO)CO.O=C(O)CCCCC(=O)O.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.O=C(O)c1ccccc1.OCCO
InChIInChI=1S/C9H4O5.2C8H6O4.C7H6O2.C6H10O4.C5H12O2.C2H6O2/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;9-7(10)5-2-1-3-6(4-5)8(11)12;8-7(9)6-4-2-1-3-5-6;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;3-1-2-4/h1-3H,(H,10,11);2*1-4H,(H,9,10)(H,11,12);1-5H,(H,8,9);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;3-4H,1-2H2
InChIKeyHLRKUIAENDIPIW-UHFFFAOYSA-N
MW958.87 g/mol
LogP3.93
Rot. Bonds14

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

benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid (PubChem CID 170852163) has the molecular formula C45H50O23 and a molecular weight of 958.87 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid
PubChem CID170852163
Molecular FormulaC45H50O23
Molecular Weight958.87 g/mol
Exact Mass958.27
IUPAC Namebenzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid
SMILESCC(C)(CO)CO.O=C(O)CCCCC(=O)O.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.O=C(O)c1ccccc1.OCCO
InChIInChI=1S/C9H4O5.2C8H6O4.C7H6O2.C6H10O4.C5H12O2.C2H6O2/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;9-7(10)5-2-1-3-6(4-5)8(11)12;8-7(9)6-4-2-1-3-5-6;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;3-1-2-4/h1-3H,(H,10,11);2*1-4H,(H,9,10)(H,11,12);1-5H,(H,8,9);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;3-4H,1-2H2
InChIKeyHLRKUIAENDIPIW-UHFFFAOYSA-N
XLogP3.93
TPSA422.69 Ų
H-Bond Donors12
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.87
LogP ≤ 53.93
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid with MolForge

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Related Compounds

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1,2,4-Benzenetricarboxylic acid, mixed esters with benzoic acid, diethylene glycol, neopentyl glycol, phthalic acid and 1-tridecanol
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Cochphthester D
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Benzene-1,3-dicarboxylic acid;dimethyl benzene-1,4-dicarboxylate;2,2-dimethylpropane-1,3-diol;ethane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid?
The IUPAC name of benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid (CID 170852163) is benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid?
The canonical SMILES for benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid is CC(C)(CO)CO.O=C(O)CCCCC(=O)O.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.O=C(O)c1ccccc1.OCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid?
The InChIKey is HLRKUIAENDIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O5.2C8H6O4.C7H6O2.C6H10O4.C5H12O2.C2H6O2/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;9-7(10)5-2-1-3-6(4-5)8(11)12;8-7(9)6-4-2-1-3-5-6;7-5(8)3-1-2-4-6(9)10;1-5(2,3-6)4-7;3-1-2-4/h1-3H,(H,10,11);2*1-4H,(H,9,10)(H,11,12);1-5H,(H,8,9);1-4H2,(H,7,8)(H,9,10);6-7H,3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid?
benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid has a molecular weight of 958.87 g/mol, XLogP of 3.93, 14 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;benzoic acid;2,2-dimethylpropane-1,3-diol;1,3-dioxo-2-benzofuran-5-carboxylic acid;ethane-1,2-diol;hexanedioic acid;terephthalic acid is sourced from PubChem (CID 170852163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).