4-tert-butylperoxycyclopent-2-en-1-one

C9H14O3 — CID 10899106

IUPAC4-tert-butylperoxycyclopent-2-en-1-one
SMILESCC(C)(C)OOC1C=CC(=O)C1
InChIInChI=1S/C9H14O3/c1-9(2,3)12-11-8-5-4-7(10)6-8/h4-5,8H,6H2,1-3H3
InChIKeyBJKGDKMVVRTWDG-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds2

About 4-tert-butylperoxycyclopent-2-en-1-one

4-tert-butylperoxycyclopent-2-en-1-one (PubChem CID 10899106) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 4-tert-butylperoxycyclopent-2-en-1-one.

Molecular Properties

Compound Name4-tert-butylperoxycyclopent-2-en-1-one
PubChem CID10899106
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name4-tert-butylperoxycyclopent-2-en-1-one
SMILESCC(C)(C)OOC1C=CC(=O)C1
InChIInChI=1S/C9H14O3/c1-9(2,3)12-11-8-5-4-7(10)6-8/h4-5,8H,6H2,1-3H3
InChIKeyBJKGDKMVVRTWDG-UHFFFAOYSA-N
XLogP1.63
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-tert-butylperoxycyclopent-2-en-1-one?
The IUPAC name of 4-tert-butylperoxycyclopent-2-en-1-one (CID 10899106) is 4-tert-butylperoxycyclopent-2-en-1-one.
What is the SMILES notation for 4-tert-butylperoxycyclopent-2-en-1-one?
The canonical SMILES for 4-tert-butylperoxycyclopent-2-en-1-one is CC(C)(C)OOC1C=CC(=O)C1.
What is the InChIKey of 4-tert-butylperoxycyclopent-2-en-1-one?
The InChIKey is BJKGDKMVVRTWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(2,3)12-11-8-5-4-7(10)6-8/h4-5,8H,6H2,1-3H3.
What are the key properties of 4-tert-butylperoxycyclopent-2-en-1-one?
4-tert-butylperoxycyclopent-2-en-1-one has a molecular weight of 170.21 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylperoxycyclopent-2-en-1-one is sourced from PubChem (CID 10899106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).