1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane

C12H22O3 — CID 10703849

IUPAC1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane
SMILESC=C(C)CCCOC1(OO)CCCCC1
InChIInChI=1S/C12H22O3/c1-11(2)7-6-10-14-12(15-13)8-4-3-5-9-12/h13H,1,3-10H2,2H3
InChIKeyZKIKRQBIHFJTBT-UHFFFAOYSA-N
MW214.30 g/mol
LogP3.51
Rot. Bonds6

About 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane

1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane (PubChem CID 10703849) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane
PubChem CID10703849
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane
SMILESC=C(C)CCCOC1(OO)CCCCC1
InChIInChI=1S/C12H22O3/c1-11(2)7-6-10-14-12(15-13)8-4-3-5-9-12/h13H,1,3-10H2,2H3
InChIKeyZKIKRQBIHFJTBT-UHFFFAOYSA-N
XLogP3.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-methylpent-4-enoxy)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane (CID 10703849) is 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane is C=C(C)CCCOC1(OO)CCCCC1.
What is the InChIKey of 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane?
The InChIKey is ZKIKRQBIHFJTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(2)7-6-10-14-12(15-13)8-4-3-5-9-12/h13H,1,3-10H2,2H3.
What are the key properties of 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane?
1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane has a molecular weight of 214.30 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-(4-methylpent-4-enoxy)cyclohexane is sourced from PubChem (CID 10703849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).