2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid

C14H18O8 — CID 101321980

IUPAC2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCOCO)cc(C(=O)O)c1CCOCO
InChIInChI=1S/C14H18O8/c15-7-21-3-1-9-5-11(13(17)18)10(2-4-22-8-16)12(6-9)14(19)20/h5-6,15-16H,1-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyFQOWGDINAKHSDE-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.10
Rot. Bonds10

About 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid

2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 101321980) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID101321980
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Name2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCOCO)cc(C(=O)O)c1CCOCO
InChIInChI=1S/C14H18O8/c15-7-21-3-1-9-5-11(13(17)18)10(2-4-22-8-16)12(6-9)14(19)20/h5-6,15-16H,1-4,7-8H2,(H,17,18)(H,19,20)
InChIKeyFQOWGDINAKHSDE-UHFFFAOYSA-N
XLogP0.10
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid (CID 101321980) is 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(CCOCO)cc(C(=O)O)c1CCOCO.
What is the InChIKey of 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is FQOWGDINAKHSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c15-7-21-3-1-9-5-11(13(17)18)10(2-4-22-8-16)12(6-9)14(19)20/h5-6,15-16H,1-4,7-8H2,(H,17,18)(H,19,20).
What are the key properties of 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 314.29 g/mol, XLogP of 0.10, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101321980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).