1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane

C11H20O3 — CID 10655650

IUPAC1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane
SMILESC=C(C)CCOC1(OO)CCCCC1
InChIInChI=1S/C11H20O3/c1-10(2)6-9-13-11(14-12)7-4-3-5-8-11/h12H,1,3-9H2,2H3
InChIKeyLHTJUZMTBPDGHV-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.12
Rot. Bonds5

About 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane

1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane (PubChem CID 10655650) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane
PubChem CID10655650
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane
SMILESC=C(C)CCOC1(OO)CCCCC1
InChIInChI=1S/C11H20O3/c1-10(2)6-9-13-11(14-12)7-4-3-5-8-11/h12H,1,3-9H2,2H3
InChIKeyLHTJUZMTBPDGHV-UHFFFAOYSA-N
XLogP3.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.12
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-(3-methylbut-3-enoxy)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane (CID 10655650) is 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane is C=C(C)CCOC1(OO)CCCCC1.
What is the InChIKey of 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane?
The InChIKey is LHTJUZMTBPDGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-10(2)6-9-13-11(14-12)7-4-3-5-8-11/h12H,1,3-9H2,2H3.
What are the key properties of 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane?
1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane has a molecular weight of 200.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-(3-methylbut-3-enoxy)cyclohexane is sourced from PubChem (CID 10655650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).