4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane

C13H24O2 — CID 565687

IUPAC4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane
SMILESC=CCOOC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H24O2/c1-5-8-14-15-13-9-11(4)6-7-12(13)10(2)3/h5,10-13H,1,6-9H2,2-4H3
InChIKeyLURVABVLRFYALE-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.58
Rot. Bonds5

About 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane

4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane (PubChem CID 565687) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane.

Molecular Properties

Compound Name4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane
PubChem CID565687
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane
SMILESC=CCOOC1CC(C)CCC1C(C)C
InChIInChI=1S/C13H24O2/c1-5-8-14-15-13-9-11(4)6-7-12(13)10(2)3/h5,10-13H,1,6-9H2,2-4H3
InChIKeyLURVABVLRFYALE-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
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 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane?
The IUPAC name of 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane (CID 565687) is 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane.
What is the SMILES notation for 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane?
The canonical SMILES for 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane is C=CCOOC1CC(C)CCC1C(C)C.
What is the InChIKey of 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane?
The InChIKey is LURVABVLRFYALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-5-8-14-15-13-9-11(4)6-7-12(13)10(2)3/h5,10-13H,1,6-9H2,2-4H3.
What are the key properties of 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane?
4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane has a molecular weight of 212.33 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-propan-2-yl-2-prop-2-enylperoxycyclohexane is sourced from PubChem (CID 565687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).