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

C20H30O10 — CID 101322138

IUPAC2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCOCOCCCO)cc(C(=O)O)c1CCOCOCCCO
InChIInChI=1S/C20H30O10/c21-5-1-7-27-13-29-9-3-15-11-17(19(23)24)16(18(12-15)20(25)26)4-10-30-14-28-8-2-6-22/h11-12,21-22H,1-10,13-14H2,(H,23,24)(H,25,26)
InChIKeyPDVVZCCQNFJAGV-UHFFFAOYSA-N
MW430.45 g/mol
LogP0.91
Rot. Bonds18

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

2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 101322138) has the molecular formula C20H30O10 and a molecular weight of 430.45 g/mol. Its IUPAC name is 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
PubChem CID101322138
Molecular FormulaC20H30O10
Molecular Weight430.45 g/mol
Exact Mass430.18
IUPAC Name2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(CCOCOCCCO)cc(C(=O)O)c1CCOCOCCCO
InChIInChI=1S/C20H30O10/c21-5-1-7-27-13-29-9-3-15-11-17(19(23)24)16(18(12-15)20(25)26)4-10-30-14-28-8-2-6-22/h11-12,21-22H,1-10,13-14H2,(H,23,24)(H,25,26)
InChIKeyPDVVZCCQNFJAGV-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

2,5-bis[2-(hydroxymethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 101321980
2,5-bis[2-(3-hydroxypropoxy)ethoxymethyl]benzene-1,3-dicarboxylic acid
CID 101322142
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
4,5-bis[3-(3-hydroxypropoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322099
3-(3-hydroxypropoxymethoxy)propanoic acid
CID 58271912
4,5-bis[3-(hydroxymethoxymethoxymethoxy)propyl]benzene-1,3-dicarboxylic acid
CID 101322151
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
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
5-(3-hydroxypropoxycarbonyl)benzene-1,2,4-tricarboxylic acid
CID 141230542
3-fluoro-2-hydroxy-5-(3-hydroxypropyl)benzoic acid
CID 117304986

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid (CID 101322138) is 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(CCOCOCCCO)cc(C(=O)O)c1CCOCOCCCO.
What is the InChIKey of 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PDVVZCCQNFJAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O10/c21-5-1-7-27-13-29-9-3-15-11-17(19(23)24)16(18(12-15)20(25)26)4-10-30-14-28-8-2-6-22/h11-12,21-22H,1-10,13-14H2,(H,23,24)(H,25,26).
What are the key properties of 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid?
2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]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 2,5-bis[2-(3-hydroxypropoxymethoxy)ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).