tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate

C15H20O4 — CID 10539552

IUPACtert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate
SMILESCOc1ccc(C2(C(=O)OOC(C)(C)C)CC2)cc1
InChIInChI=1S/C15H20O4/c1-14(2,3)19-18-13(16)15(9-10-15)11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyNKFPDFLGVOTHPR-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate

tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate (PubChem CID 10539552) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate.

Molecular Properties

Compound Nametert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate
PubChem CID10539552
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate
SMILESCOc1ccc(C2(C(=O)OOC(C)(C)C)CC2)cc1
InChIInChI=1S/C15H20O4/c1-14(2,3)19-18-13(16)15(9-10-15)11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyNKFPDFLGVOTHPR-UHFFFAOYSA-N
XLogP3.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate?
The IUPAC name of tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate (CID 10539552) is tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate.
What is the SMILES notation for tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate?
The canonical SMILES for tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate is COc1ccc(C2(C(=O)OOC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate?
The InChIKey is NKFPDFLGVOTHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-14(2,3)19-18-13(16)15(9-10-15)11-5-7-12(17-4)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate?
tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate has a molecular weight of 264.32 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(4-methoxyphenyl)cyclopropane-1-carboperoxoate is sourced from PubChem (CID 10539552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).