1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid

C14H14O8 — CID 159235407

IUPAC1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc2occc2c1
InChIInChI=1S/C8H6O.C6H8O7/c1-2-4-8-7(3-1)5-6-9-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKTKGUFYHWQXQCH-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.18
Rot. Bonds5

About 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid

1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 159235407) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID159235407
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Name1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc2occc2c1
InChIInChI=1S/C8H6O.C6H8O7/c1-2-4-8-7(3-1)5-6-9-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyKTKGUFYHWQXQCH-UHFFFAOYSA-N
XLogP1.18
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 175048959
benzonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
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1-benzofuran;toluene
CID 162139528
1-benzofuran;bromobenzene
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silver 2-hydroxypropane-1,2,3-tricarboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 159235407) is 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is KTKGUFYHWQXQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O.C6H8O7/c1-2-4-8-7(3-1)5-6-9-8;7-3(8)1-6(13,5(11)12)2-4(9)10/h1-6H;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid?
1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 310.26 g/mol, XLogP of 1.18, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159235407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).