1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid

C11H18O6 — CID 88828633

IUPAC1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid
SMILESCC(C)(C)C1(C(=O)OO)C(C(=O)OO)C1(C)C
InChIInChI=1S/C11H18O6/c1-9(2,3)11(8(13)17-15)6(7(12)16-14)10(11,4)5/h6,14-15H,1-5H3
InChIKeyPXWPCJJMFZRGDW-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.71
Rot. Bonds2

About 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid

1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid (PubChem CID 88828633) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid.

Molecular Properties

Compound Name1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid
PubChem CID88828633
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid
SMILESCC(C)(C)C1(C(=O)OO)C(C(=O)OO)C1(C)C
InChIInChI=1S/C11H18O6/c1-9(2,3)11(8(13)17-15)6(7(12)16-14)10(11,4)5/h6,14-15H,1-5H3
InChIKeyPXWPCJJMFZRGDW-UHFFFAOYSA-N
XLogP1.71
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid?
The IUPAC name of 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid (CID 88828633) is 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid.
What is the SMILES notation for 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid?
The canonical SMILES for 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid is CC(C)(C)C1(C(=O)OO)C(C(=O)OO)C1(C)C.
What is the InChIKey of 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid?
The InChIKey is PXWPCJJMFZRGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-9(2,3)11(8(13)17-15)6(7(12)16-14)10(11,4)5/h6,14-15H,1-5H3.
What are the key properties of 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid?
1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid has a molecular weight of 246.26 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-dimethylcyclopropane-1,2-dicarboperoxoic acid is sourced from PubChem (CID 88828633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).