1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane

C11H20O3 — CID 10910541

IUPAC1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane
SMILESC=C(C)CC1CCCC(OC)(OO)C1
InChIInChI=1S/C11H20O3/c1-9(2)7-10-5-4-6-11(8-10,13-3)14-12/h10,12H,1,4-8H2,2-3H3
InChIKeyFJLHONACDSXJQT-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.98
Rot. Bonds4

About 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane

1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane (PubChem CID 10910541) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane
PubChem CID10910541
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane
SMILESC=C(C)CC1CCCC(OC)(OO)C1
InChIInChI=1S/C11H20O3/c1-9(2)7-10-5-4-6-11(8-10,13-3)14-12/h10,12H,1,4-8H2,2-3H3
InChIKeyFJLHONACDSXJQT-UHFFFAOYSA-N
XLogP2.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane (CID 10910541) is 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane is C=C(C)CC1CCCC(OC)(OO)C1.
What is the InChIKey of 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane?
The InChIKey is FJLHONACDSXJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-9(2)7-10-5-4-6-11(8-10,13-3)14-12/h10,12H,1,4-8H2,2-3H3.
What are the key properties of 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane?
1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane has a molecular weight of 200.28 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-methoxy-3-(2-methylprop-2-enyl)cyclohexane is sourced from PubChem (CID 10910541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).