2,4-dibutylbenzene-1,3-dicarboxylic acid

C16H22O4 — CID 23617934

IUPAC2,4-dibutylbenzene-1,3-dicarboxylic acid
SMILESCCCCc1ccc(C(=O)O)c(CCCC)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-9-10-13(15(17)18)12(8-6-4-2)14(11)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXOVOCUMHJRSGBQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.77
Rot. Bonds8

About 2,4-dibutylbenzene-1,3-dicarboxylic acid

2,4-dibutylbenzene-1,3-dicarboxylic acid (PubChem CID 23617934) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,4-dibutylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2,4-dibutylbenzene-1,3-dicarboxylic acid
PubChem CID23617934
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2,4-dibutylbenzene-1,3-dicarboxylic acid
SMILESCCCCc1ccc(C(=O)O)c(CCCC)c1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-9-10-13(15(17)18)12(8-6-4-2)14(11)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXOVOCUMHJRSGBQ-UHFFFAOYSA-N
XLogP3.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,4-dibutylbenzene-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

3-carbamoyl-2,6-dioctadecylbenzoic acid
CID 68723521
3,4-dibutylphthalic acid;silicic acid
CID 67175411
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
3-nonyl-4-octylphthalic acid
CID 54095595
2,4-bis(10-methylundecyl)benzene-1,3-dicarboxylic acid
CID 89482451
2-heptyl-4-methylbenzene-1,3-dicarboxylic acid
CID 151074604
4-heptadecyl-3-methylphthalic acid
CID 69470655
4-ethyl-3-pentadecylphthalic acid
CID 69473605
2,3-di(icosyl)terephthalic acid
CID 89482295
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-dihexadecylterephthalic acid
CID 70135464
3-butylphthalic acid;hydrate
CID 174841186

Frequently Asked Questions

What is the IUPAC name of 2,4-dibutylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 2,4-dibutylbenzene-1,3-dicarboxylic acid (CID 23617934) is 2,4-dibutylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2,4-dibutylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 2,4-dibutylbenzene-1,3-dicarboxylic acid is CCCCc1ccc(C(=O)O)c(CCCC)c1C(=O)O.
What is the InChIKey of 2,4-dibutylbenzene-1,3-dicarboxylic acid?
The InChIKey is XOVOCUMHJRSGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-7-11-9-10-13(15(17)18)12(8-6-4-2)14(11)16(19)20/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2,4-dibutylbenzene-1,3-dicarboxylic acid?
2,4-dibutylbenzene-1,3-dicarboxylic acid has a molecular weight of 278.35 g/mol, XLogP of 3.77, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibutylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23617934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).