2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid

C32H54O8 — CID 121375739

IUPAC2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
SMILESCCCCC(CC)COCCOCCc1ccc(C(=O)O)c(CCOCCOCC(CC)CCCC)c1C(=O)O
InChIInChI=1S/C32H54O8/c1-5-9-11-25(7-3)23-39-21-19-37-17-15-27-13-14-29(31(33)34)28(30(27)32(35)36)16-18-38-20-22-40-24-26(8-4)12-10-6-2/h13-14,25-26H,5-12,15-24H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyDMPBVDIVKZISCP-UHFFFAOYSA-N
MW566.78 g/mol
LogP6.67
Rot. Bonds26

About 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid

2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid (PubChem CID 121375739) has the molecular formula C32H54O8 and a molecular weight of 566.78 g/mol. Its IUPAC name is 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
PubChem CID121375739
Molecular FormulaC32H54O8
Molecular Weight566.78 g/mol
Exact Mass566.38
IUPAC Name2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
SMILESCCCCC(CC)COCCOCCc1ccc(C(=O)O)c(CCOCCOCC(CC)CCCC)c1C(=O)O
InChIInChI=1S/C32H54O8/c1-5-9-11-25(7-3)23-39-21-19-37-17-15-27-13-14-29(31(33)34)28(30(27)32(35)36)16-18-38-20-22-40-24-26(8-4)12-10-6-2/h13-14,25-26H,5-12,15-24H2,1-4H3,(H,33,34)(H,35,36)
InChIKeyDMPBVDIVKZISCP-UHFFFAOYSA-N
XLogP6.67
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.78
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-bis[2-(2-butoxy-2-ethoxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375634
2,4-bis[2-(1-octan-3-yloxyethoxy)ethyl]benzene-1,3-dicarboxylic acid
CID 121375738
2,4-dibutylbenzene-1,3-dicarboxylic acid
CID 23617934
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
3-[2-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]ethoxymethyl]heptane
CID 171580547
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
CID 174999561
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959
3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
2-amino-6-(2-ethylhexoxymethyl)benzoic acid
CID 104825406
2-[2-(2-ethylhexoxy)ethoxy]ethyl 2-methylbutanoate
CID 88869563
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250

Frequently Asked Questions

What is the IUPAC name of 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid (CID 121375739) is 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid is CCCCC(CC)COCCOCCc1ccc(C(=O)O)c(CCOCCOCC(CC)CCCC)c1C(=O)O.
What is the InChIKey of 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DMPBVDIVKZISCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H54O8/c1-5-9-11-25(7-3)23-39-21-19-37-17-15-27-13-14-29(31(33)34)28(30(27)32(35)36)16-18-38-20-22-40-24-26(8-4)12-10-6-2/h13-14,25-26H,5-12,15-24H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid?
2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid has a molecular weight of 566.78 g/mol, XLogP of 6.67, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 121375739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).