4,6-dibutylbenzene-1,3-dicarboxylic acid

C16H22O4 — CID 139637590

IUPAC4,6-dibutylbenzene-1,3-dicarboxylic acid
SMILESCCCCc1cc(CCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-9-12(8-6-4-2)14(16(19)20)10-13(11)15(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYZFURBFQUJSQNF-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.77
Rot. Bonds8

About 4,6-dibutylbenzene-1,3-dicarboxylic acid

4,6-dibutylbenzene-1,3-dicarboxylic acid (PubChem CID 139637590) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4,6-dibutylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-dibutylbenzene-1,3-dicarboxylic acid
PubChem CID139637590
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name4,6-dibutylbenzene-1,3-dicarboxylic acid
SMILESCCCCc1cc(CCCC)c(C(=O)O)cc1C(=O)O
InChIInChI=1S/C16H22O4/c1-3-5-7-11-9-12(8-6-4-2)14(16(19)20)10-13(11)15(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyYZFURBFQUJSQNF-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

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Related Compounds

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3-butyl-2-hydroxybenzoic acid
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4-hydroxy-2-pentylbenzoic acid
CID 23618603
2-heptadecylterephthalic acid
CID 19597057
3-butylphthalic acid;hydrate
CID 174841186
3,5-dioctadecylnaphthalene-2-carboxylic acid
CID 142668924
6-octadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
CID 54155638
6-hexadecyl-1,3-dioxo-2-benzofuran-5-carboxylic acid
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4-hydroxy-2-octadecylbenzoic acid
CID 23112599

Frequently Asked Questions

What is the IUPAC name of 4,6-dibutylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-dibutylbenzene-1,3-dicarboxylic acid (CID 139637590) is 4,6-dibutylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-dibutylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-dibutylbenzene-1,3-dicarboxylic acid is CCCCc1cc(CCCC)c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-dibutylbenzene-1,3-dicarboxylic acid?
The InChIKey is YZFURBFQUJSQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-5-7-11-9-12(8-6-4-2)14(16(19)20)10-13(11)15(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 4,6-dibutylbenzene-1,3-dicarboxylic acid?
4,6-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 4,6-dibutylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 139637590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).