1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane

C13H24O2 — CID 19770072

IUPAC1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane
SMILESC=CCOOC(C)(C)C1CCC(C)CC1
InChIInChI=1S/C13H24O2/c1-5-10-14-15-13(3,4)12-8-6-11(2)7-9-12/h5,11-12H,1,6-10H2,2-4H3
InChIKeyVTXPMDQWTGDESO-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.73
Rot. Bonds5

About 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane

1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane (PubChem CID 19770072) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane.

Molecular Properties

Compound Name1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane
PubChem CID19770072
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane
SMILESC=CCOOC(C)(C)C1CCC(C)CC1
InChIInChI=1S/C13H24O2/c1-5-10-14-15-13(3,4)12-8-6-11(2)7-9-12/h5,11-12H,1,6-10H2,2-4H3
InChIKeyVTXPMDQWTGDESO-UHFFFAOYSA-N
XLogP3.73
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane?
The IUPAC name of 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane (CID 19770072) is 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane.
What is the SMILES notation for 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane?
The canonical SMILES for 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane is C=CCOOC(C)(C)C1CCC(C)CC1.
What is the InChIKey of 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane?
The InChIKey is VTXPMDQWTGDESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-10-14-15-13(3,4)12-8-6-11(2)7-9-12/h5,11-12H,1,6-10H2,2-4H3.
What are the key properties of 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane?
1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane has a molecular weight of 212.33 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-prop-2-enylperoxypropan-2-yl)cyclohexane is sourced from PubChem (CID 19770072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).