1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone

C12H20O3 — CID 91102903

IUPAC1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone
SMILESCC(=O)C1C=C(OOC(C)(C)C)CCC1
InChIInChI=1S/C12H20O3/c1-9(13)10-6-5-7-11(8-10)14-15-12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyPLRHIJPHVPHGHJ-UHFFFAOYSA-N
MW212.29 g/mol
LogP3.01
Rot. Bonds3

About 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone

1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone (PubChem CID 91102903) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone
PubChem CID91102903
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone
SMILESCC(=O)C1C=C(OOC(C)(C)C)CCC1
InChIInChI=1S/C12H20O3/c1-9(13)10-6-5-7-11(8-10)14-15-12(2,3)4/h8,10H,5-7H2,1-4H3
InChIKeyPLRHIJPHVPHGHJ-UHFFFAOYSA-N
XLogP3.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 53.01
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 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone?
The IUPAC name of 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone (CID 91102903) is 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone.
What is the SMILES notation for 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone?
The canonical SMILES for 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone is CC(=O)C1C=C(OOC(C)(C)C)CCC1.
What is the InChIKey of 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone?
The InChIKey is PLRHIJPHVPHGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(13)10-6-5-7-11(8-10)14-15-12(2,3)4/h8,10H,5-7H2,1-4H3.
What are the key properties of 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone?
1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone has a molecular weight of 212.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butylperoxycyclohex-2-en-1-yl)ethanone is sourced from PubChem (CID 91102903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).