4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid

C20H26O4 — CID 145312886

IUPAC4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid
SMILESCC(C)(C)C1C(=O)C(c2ccc(C(=O)O)cc2)C(=O)C1C(C)(C)C
InChIInChI=1S/C20H26O4/c1-19(2,3)14-15(20(4,5)6)17(22)13(16(14)21)11-7-9-12(10-8-11)18(23)24/h7-10,13-15H,1-6H3,(H,23,24)
InChIKeyQQGXCCNRDHYAGG-UHFFFAOYSA-N
MW330.42 g/mol
LogP3.94
Rot. Bonds2

About 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid

4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid (PubChem CID 145312886) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid.

Molecular Properties

Compound Name4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid
PubChem CID145312886
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid
SMILESCC(C)(C)C1C(=O)C(c2ccc(C(=O)O)cc2)C(=O)C1C(C)(C)C
InChIInChI=1S/C20H26O4/c1-19(2,3)14-15(20(4,5)6)17(22)13(16(14)21)11-7-9-12(10-8-11)18(23)24/h7-10,13-15H,1-6H3,(H,23,24)
InChIKeyQQGXCCNRDHYAGG-UHFFFAOYSA-N
XLogP3.94
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid?
The IUPAC name of 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid (CID 145312886) is 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid.
What is the SMILES notation for 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid?
The canonical SMILES for 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid is CC(C)(C)C1C(=O)C(c2ccc(C(=O)O)cc2)C(=O)C1C(C)(C)C.
What is the InChIKey of 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid?
The InChIKey is QQGXCCNRDHYAGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-19(2,3)14-15(20(4,5)6)17(22)13(16(14)21)11-7-9-12(10-8-11)18(23)24/h7-10,13-15H,1-6H3,(H,23,24).
What are the key properties of 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid?
4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid has a molecular weight of 330.42 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-ditert-butyl-2,5-dioxocyclopentyl)benzoic acid is sourced from PubChem (CID 145312886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).