2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid

C20H30O8 — CID 101322093

IUPAC2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CCCCOCCO)c(C(=O)O)c1CCCCOCCO
InChIInChI=1S/C20H30O8/c21-9-13-27-11-3-1-5-15-7-8-17(19(23)24)16(18(15)20(25)26)6-2-4-12-28-14-10-22/h7-8,21-22H,1-6,9-14H2,(H,23,24)(H,25,26)
InChIKeyIWTXTHJZRNBEKU-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.75
Rot. Bonds16

About 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid

2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid (PubChem CID 101322093) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
PubChem CID101322093
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Name2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(CCCCOCCO)c(C(=O)O)c1CCCCOCCO
InChIInChI=1S/C20H30O8/c21-9-13-27-11-3-1-5-15-7-8-17(19(23)24)16(18(15)20(25)26)6-2-4-12-28-14-10-22/h7-8,21-22H,1-6,9-14H2,(H,23,24)(H,25,26)
InChIKeyIWTXTHJZRNBEKU-UHFFFAOYSA-N
XLogP1.75
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid (CID 101322093) is 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(CCCCOCCO)c(C(=O)O)c1CCCCOCCO.
What is the InChIKey of 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid?
The InChIKey is IWTXTHJZRNBEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c21-9-13-27-11-3-1-5-15-7-8-17(19(23)24)16(18(15)20(25)26)6-2-4-12-28-14-10-22/h7-8,21-22H,1-6,9-14H2,(H,23,24)(H,25,26).
What are the key properties of 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid?
2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid has a molecular weight of 398.45 g/mol, XLogP of 1.75, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[4-(2-hydroxyethoxy)butyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101322093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).