1-methylperoxycyclohexene

C7H12O2 — CID 135075964

IUPAC1-methylperoxycyclohexene
SMILESCOOC1=CCCCC1
InChIInChI=1S/C7H12O2/c1-8-9-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyMVAPIKZPWUTSKK-UHFFFAOYSA-N
MW128.17 g/mol
LogP2.02
Rot. Bonds2

About 1-methylperoxycyclohexene

1-methylperoxycyclohexene (PubChem CID 135075964) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 1-methylperoxycyclohexene.

Molecular Properties

Compound Name1-methylperoxycyclohexene
PubChem CID135075964
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name1-methylperoxycyclohexene
SMILESCOOC1=CCCCC1
InChIInChI=1S/C7H12O2/c1-8-9-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3
InChIKeyMVAPIKZPWUTSKK-UHFFFAOYSA-N
XLogP2.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxycyclohexene
CID 70264
Lithium cyclohexenolate
CID 637938
Cyclohex-1-ene-1-peroxol
CID 13561474
Cyclohexen-1-olate
CID 21582122
Cyclohexenyl peroxide
CID 54070588
Cyclohexenyl-tert.-butylperoxyd
CID 100942595
Potassium cyclohexen-1-olate
CID 23700298
Cyclohexen-1-yloxy(oxo)oxidanium
CID 91252264
CID 5478995
CID 5478995
1-(Trioxidanyl)cyclohexene
CID 20129966
Sodium cyclohexen-1-olate
CID 23669886
Cyclohexen-1-yl hypochlorite
CID 53949924

Frequently Asked Questions

What is the IUPAC name of 1-methylperoxycyclohexene?
The IUPAC name of 1-methylperoxycyclohexene (CID 135075964) is 1-methylperoxycyclohexene.
What is the SMILES notation for 1-methylperoxycyclohexene?
The canonical SMILES for 1-methylperoxycyclohexene is COOC1=CCCCC1.
What is the InChIKey of 1-methylperoxycyclohexene?
The InChIKey is MVAPIKZPWUTSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-8-9-7-5-3-2-4-6-7/h5H,2-4,6H2,1H3.
What are the key properties of 1-methylperoxycyclohexene?
1-methylperoxycyclohexene has a molecular weight of 128.17 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylperoxycyclohexene is sourced from PubChem (CID 135075964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).