2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid

C20H30O10 — CID 101322125

IUPAC2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CCCOCOCCO)c(C(=O)O)c1CCCOCOCCO
InChIInChI=1S/C20H30O10/c21-7-11-29-13-27-9-1-3-15-5-6-17(19(23)24)16(18(15)20(25)26)4-2-10-28-14-30-12-8-22/h5-6,21-22H,1-4,7-14H2,(H,23,24)(H,25,26)
InChIKeyARBFKJHRNRMJQL-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.91
Rot. Bonds18

About 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid

2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid (PubChem CID 101322125) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
PubChem CID101322125
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CCCOCOCCO)c(C(=O)O)c1CCCOCOCCO
InChIInChI=1S/C20H30O10/c21-7-11-29-13-27-9-1-3-15-5-6-17(19(23)24)16(18(15)20(25)26)4-2-10-28-14-30-12-8-22/h5-6,21-22H,1-4,7-14H2,(H,23,24)(H,25,26)
InChIKeyARBFKJHRNRMJQL-UHFFFAOYSA-N
XLogP0.91
TPSA151.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
CID 101322093
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
2,4-bis[2-(hydroxymethoxy)ethoxymethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322073
4,6-bis[2-(2-hydroxyethoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101322056
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322151
3,4-bis(3-ethenoxypropyl)phthalic acid
CID 90257138
4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322099
3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
2-(2-hydroxyethyl)-3-(3-hydroxypropyl)terephthalic acid
CID 175802536
2,3-bis(6-hydroxyhexyl)terephthalic acid
CID 18466289
2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375634

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid (CID 101322125) is 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CCCOCOCCO)c(C(=O)O)c1CCCOCOCCO.
What is the InChIKey of 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
The InChIKey is ARBFKJHRNRMJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10/c21-7-11-29-13-27-9-1-3-15-5-6-17(19(23)24)16(18(15)20(25)26)4-2-10-28-14-30-12-8-22/h5-6,21-22H,1-4,7-14H2,(H,23,24)(H,25,26).
What are the key properties of 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid?
2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid has a molecular weight of 430.45 g/mol, XLogP of 0.91, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[3-(2-hydroxyethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).