4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one

C11H16O4 — CID 15316946

IUPAC4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OOC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C11H16O4/c1-10(2,3)14-15-11(13-4)7-5-9(12)6-8-11/h5-8H,1-4H3
InChIKeyFWMTVHTTYNNKHV-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.77
Rot. Bonds3

About 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one

4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one (PubChem CID 15316946) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one
PubChem CID15316946
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one
SMILESCOC1(OOC(C)(C)C)C=CC(=O)C=C1
InChIInChI=1S/C11H16O4/c1-10(2,3)14-15-11(13-4)7-5-9(12)6-8-11/h5-8H,1-4H3
InChIKeyFWMTVHTTYNNKHV-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one?
The IUPAC name of 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one (CID 15316946) is 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one is COC1(OOC(C)(C)C)C=CC(=O)C=C1.
What is the InChIKey of 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one?
The InChIKey is FWMTVHTTYNNKHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-10(2,3)14-15-11(13-4)7-5-9(12)6-8-11/h5-8H,1-4H3.
What are the key properties of 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one?
4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one has a molecular weight of 212.25 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butylperoxy-4-methoxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 15316946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).