4,5-dibutylphthalic acid

C16H22O4 — CID 57316661

IUPAC4,5-dibutylphthalic acid
SMILESCCCCc1cc(C(=O)O)c(C(=O)O)cc1CCCC
InChIInChI=1S/C16H22O4/c1-3-5-7-11-9-13(15(17)18)14(16(19)20)10-12(11)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXJQYYIFKYMVSHB-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.77
Rot. Bonds8

About 4,5-dibutylphthalic acid

4,5-dibutylphthalic acid (PubChem CID 57316661) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4,5-dibutylphthalic acid.

Molecular Properties

Compound Name4,5-dibutylphthalic acid
PubChem CID57316661
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4,5-dibutylphthalic acid
SMILESCCCCc1cc(C(=O)O)c(C(=O)O)cc1CCCC
InChIInChI=1S/C16H22O4/c1-3-5-7-11-9-13(15(17)18)14(16(19)20)10-12(11)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyXJQYYIFKYMVSHB-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 4,5-dibutylphthalic 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

lithium;hydride;2,4,5-tributylbenzoic acid
CID 173424701
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 54378254
5-butyl-2,3-dihydroxyterephthalic acid
CID 23223961
azane;2-butylbenzoic acid
CID 174819524
5-butyl-2-chloropyridine-4-carboxylic acid
CID 87261779
2-butyl-4-(3-butyl-4-carboxyphenyl)sulfonylbenzoic acid
CID 69117543
3-butyl-2-hydroxybenzoic acid
CID 18681512
1-(5-butyl-2,4-diethylphenyl)-2-methylpropan-1-one
CID 164924416
2-butoxy-3-butylbenzoic acid
CID 22223226
2-heptadecylterephthalic acid
CID 19597057
4-hydroxy-2-pentylbenzoic acid
CID 23618603

Frequently Asked Questions

What is the IUPAC name of 4,5-dibutylphthalic acid?
The IUPAC name of 4,5-dibutylphthalic acid (CID 57316661) is 4,5-dibutylphthalic acid.
What is the SMILES notation for 4,5-dibutylphthalic acid?
The canonical SMILES for 4,5-dibutylphthalic acid is CCCCc1cc(C(=O)O)c(C(=O)O)cc1CCCC.
What is the InChIKey of 4,5-dibutylphthalic acid?
The InChIKey is XJQYYIFKYMVSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-7-11-9-13(15(17)18)14(16(19)20)10-12(11)8-6-4-2/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4,5-dibutylphthalic acid?
4,5-dibutylphthalic 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 4,5-dibutylphthalic acid is sourced from PubChem (CID 57316661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).