benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol

C24H22O13 — CID 6455158

IUPACbenzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCOCCO
InChIInChI=1S/C8H6O4.C8H4O3.C4H2O3.C4H10O3/c9-7(10)5-2-1-3-6(4-5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;5-3-1-2-4(6)7-3;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);1-4H;1-2H;5-6H,1-4H2
InChIKeySVZNFSWMHAVAGY-UHFFFAOYSA-N
MW518.43 g/mol
LogP0.69
Rot. Bonds6

About benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol

benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol (PubChem CID 6455158) has the molecular formula C24H22O13 and a molecular weight of 518.43 g/mol. Its IUPAC name is benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol.

Molecular Properties

Compound Namebenzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol
PubChem CID6455158
Molecular FormulaC24H22O13
Molecular Weight518.43 g/mol
Exact Mass518.11
IUPAC Namebenzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol
SMILESO=C(O)c1cccc(C(=O)O)c1.O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCOCCO
InChIInChI=1S/C8H6O4.C8H4O3.C4H2O3.C4H10O3/c9-7(10)5-2-1-3-6(4-5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;5-3-1-2-4(6)7-3;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);1-4H;1-2H;5-6H,1-4H2
InChIKeySVZNFSWMHAVAGY-UHFFFAOYSA-N
XLogP0.69
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.43
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol?
The IUPAC name of benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol (CID 6455158) is benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol.
What is the SMILES notation for benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol?
The canonical SMILES for benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol is O=C(O)c1cccc(C(=O)O)c1.O=C1C=CC(=O)O1.O=C1OC(=O)c2ccccc21.OCCOCCO.
What is the InChIKey of benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol?
The InChIKey is SVZNFSWMHAVAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C8H4O3.C4H2O3.C4H10O3/c9-7(10)5-2-1-3-6(4-5)8(11)12;9-7-5-3-1-2-4-6(5)8(10)11-7;5-3-1-2-4(6)7-3;5-1-3-7-4-2-6/h1-4H,(H,9,10)(H,11,12);1-4H;1-2H;5-6H,1-4H2.
What are the key properties of benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol?
benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol has a molecular weight of 518.43 g/mol, XLogP of 0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-dicarboxylic acid;2-benzofuran-1,3-dione;furan-2,5-dione;2-(2-hydroxyethoxy)ethanol is sourced from PubChem (CID 6455158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).