2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid

C31H54O3 — CID 174999561

IUPAC2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
SMILESCCCCC(CC)COc1c(C(=O)O)ccc(CC(CC)CCCC)c1CC(CC)CCCC
InChIInChI=1S/C31H54O3/c1-7-13-16-24(10-4)21-27-19-20-28(31(32)33)30(34-23-26(12-6)18-15-9-3)29(27)22-25(11-5)17-14-8-2/h19-20,24-26H,7-18,21-23H2,1-6H3,(H,32,33)
InChIKeyMLSRMHISGKBRSE-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.50
Rot. Bonds20

About 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid

2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid (PubChem CID 174999561) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid.

Molecular Properties

Compound Name2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
PubChem CID174999561
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid
SMILESCCCCC(CC)COc1c(C(=O)O)ccc(CC(CC)CCCC)c1CC(CC)CCCC
InChIInChI=1S/C31H54O3/c1-7-13-16-24(10-4)21-27-19-20-28(31(32)33)30(34-23-26(12-6)18-15-9-3)29(27)22-25(11-5)17-14-8-2/h19-20,24-26H,7-18,21-23H2,1-6H3,(H,32,33)
InChIKeyMLSRMHISGKBRSE-UHFFFAOYSA-N
XLogP9.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic 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

3,4-bis(2,4-diethyloctyl)phthalic acid
CID 66941254
2-(2-ethylhexyl)-3-hexylterephthalic acid
CID 174230250
2-(2-ethylhexoxy)-6-methylpyridine-3-carboxylic acid
CID 63514366
2,4-bis(2-ethylhexyl)benzene-1,3-dicarboxylate
CID 22020305
2,3,4-tris(2-ethylhexoxycarbonyl)benzoic acid
CID 141011156
4-(2-ethylhexoxycarbonyl)benzene-1,2,3-tricarboxylic acid
CID 141451805
5-amino-2-(2-ethylhexoxy)benzoic acid
CID 54888104
2,4-bis[2-[2-(2-ethylhexoxy)ethoxy]ethyl]benzene-1,3-dicarboxylic acid
CID 121375739
2-(2-ethylhexoxy)-3-fluoropyridine-4-carboxylic acid
CID 105379977
CID 174954511
CID 174954511
[2,3-bis(2-ethylhexyl)phenyl]-phenylmethanone;propanedioic acid
CID 159550391
3-(2-ethylhexyl)benzene-1,2,4,5-tetracarboxylic acid;tetraoctyl benzene-1,2,4,5-tetracarboxylate
CID 175922587

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid?
The IUPAC name of 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid (CID 174999561) is 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid.
What is the SMILES notation for 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid?
The canonical SMILES for 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid is CCCCC(CC)COc1c(C(=O)O)ccc(CC(CC)CCCC)c1CC(CC)CCCC.
What is the InChIKey of 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid?
The InChIKey is MLSRMHISGKBRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-7-13-16-24(10-4)21-27-19-20-28(31(32)33)30(34-23-26(12-6)18-15-9-3)29(27)22-25(11-5)17-14-8-2/h19-20,24-26H,7-18,21-23H2,1-6H3,(H,32,33).
What are the key properties of 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid?
2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid has a molecular weight of 474.77 g/mol, XLogP of 9.50, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)-3,4-bis(2-ethylhexyl)benzoic acid is sourced from PubChem (CID 174999561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).