1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane

C13H24O3 — CID 10680878

IUPAC1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
SMILESC=C(C)CCCCOC1(OO)CCCCC1
InChIInChI=1S/C13H24O3/c1-12(2)8-4-7-11-15-13(16-14)9-5-3-6-10-13/h14H,1,3-11H2,2H3
InChIKeySFQDYSGAMOUIQV-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.90
Rot. Bonds7

About 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane

1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane (PubChem CID 10680878) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
PubChem CID10680878
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane
SMILESC=C(C)CCCCOC1(OO)CCCCC1
InChIInChI=1S/C13H24O3/c1-12(2)8-4-7-11-15-13(16-14)9-5-3-6-10-13/h14H,1,3-11H2,2H3
InChIKeySFQDYSGAMOUIQV-UHFFFAOYSA-N
XLogP3.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.90
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-(5-methylhex-5-enoxy)cyclohexane?
The IUPAC name of 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane (CID 10680878) is 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane.
What is the SMILES notation for 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane?
The canonical SMILES for 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane is C=C(C)CCCCOC1(OO)CCCCC1.
What is the InChIKey of 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane?
The InChIKey is SFQDYSGAMOUIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-12(2)8-4-7-11-15-13(16-14)9-5-3-6-10-13/h14H,1,3-11H2,2H3.
What are the key properties of 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane?
1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane has a molecular weight of 228.33 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-1-(5-methylhex-5-enoxy)cyclohexane is sourced from PubChem (CID 10680878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).