2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid

C18H26O12 — CID 101322073

IUPAC2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(COCOCCOCO)c(C(=O)O)c1COCOCCOCO
InChIInChI=1S/C18H26O12/c19-9-25-3-5-27-11-29-7-13-1-2-14(17(21)22)15(16(13)18(23)24)8-30-12-28-6-4-26-10-20/h1-2,19-20H,3-12H2,(H,21,22)(H,23,24)
InChIKeyTYVJJHCFEAKDSD-UHFFFAOYSA-N
MW434.39 g/mol
LogP-0.00
Rot. Bonds18

About 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid

2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid (PubChem CID 101322073) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid
PubChem CID101322073
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(COCOCCOCO)c(C(=O)O)c1COCOCCOCO
InChIInChI=1S/C18H26O12/c19-9-25-3-5-27-11-29-7-13-1-2-14(17(21)22)15(16(13)18(23)24)8-30-12-28-6-4-26-10-20/h1-2,19-20H,3-12H2,(H,21,22)(H,23,24)
InChIKeyTYVJJHCFEAKDSD-UHFFFAOYSA-N
XLogP-0.00
TPSA170.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.39
LogP ≤ 5-0.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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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Related Compounds

2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322125
4,5-bis[3-(hydroxymethoxy)propoxymethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322171
2,5-bis[2-[2-(hydroxymethoxy)ethoxy]ethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322166
4,5-bis(2-hydroxyethoxymethoxymethoxymethoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322207
2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
CID 101322093
2,5-bis[3-(hydroxymethoxymethoxy)propoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322158
4,6-bis[2-(2-hydroxyethoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322056
4-ethyl-2-(2-methylpropyl)benzene-1,3-dicarboxylic acid
CID 154102883
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322151
2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101321980
2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
CID 121375739

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid (CID 101322073) is 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(COCOCCOCO)c(C(=O)O)c1COCOCCOCO.
What is the InChIKey of 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is TYVJJHCFEAKDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O12/c19-9-25-3-5-27-11-29-7-13-1-2-14(17(21)22)15(16(13)18(23)24)8-30-12-28-6-4-26-10-20/h1-2,19-20H,3-12H2,(H,21,22)(H,23,24).
What are the key properties of 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid?
2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 434.39 g/mol, XLogP of -0.00, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).