1-hydroperoxy-2-iodo-1-methoxycyclohexane

C7H13IO3 — CID 102160860

IUPAC1-hydroperoxy-2-iodo-1-methoxycyclohexane
SMILESCOC1(OO)CCCCC1I
InChIInChI=1S/C7H13IO3/c1-10-7(11-9)5-3-2-4-6(7)8/h6,9H,2-5H2,1H3
InChIKeyCECXQHZRKMPGPE-UHFFFAOYSA-N
MW272.08 g/mol
LogP2.20
Rot. Bonds2

About 1-hydroperoxy-2-iodo-1-methoxycyclohexane

1-hydroperoxy-2-iodo-1-methoxycyclohexane (PubChem CID 102160860) has the molecular formula C7H13IO3 and a molecular weight of 272.08 g/mol. Its IUPAC name is 1-hydroperoxy-2-iodo-1-methoxycyclohexane.

Molecular Properties

Compound Name1-hydroperoxy-2-iodo-1-methoxycyclohexane
PubChem CID102160860
Molecular FormulaC7H13IO3
Molecular Weight272.08 g/mol
Exact Mass271.99
IUPAC Name1-hydroperoxy-2-iodo-1-methoxycyclohexane
SMILESCOC1(OO)CCCCC1I
InChIInChI=1S/C7H13IO3/c1-10-7(11-9)5-3-2-4-6(7)8/h6,9H,2-5H2,1H3
InChIKeyCECXQHZRKMPGPE-UHFFFAOYSA-N
XLogP2.20
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.08
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-2-iodo-1-methoxycyclohexane?
The IUPAC name of 1-hydroperoxy-2-iodo-1-methoxycyclohexane (CID 102160860) is 1-hydroperoxy-2-iodo-1-methoxycyclohexane.
What is the SMILES notation for 1-hydroperoxy-2-iodo-1-methoxycyclohexane?
The canonical SMILES for 1-hydroperoxy-2-iodo-1-methoxycyclohexane is COC1(OO)CCCCC1I.
What is the InChIKey of 1-hydroperoxy-2-iodo-1-methoxycyclohexane?
The InChIKey is CECXQHZRKMPGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13IO3/c1-10-7(11-9)5-3-2-4-6(7)8/h6,9H,2-5H2,1H3.
What are the key properties of 1-hydroperoxy-2-iodo-1-methoxycyclohexane?
1-hydroperoxy-2-iodo-1-methoxycyclohexane has a molecular weight of 272.08 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroperoxy-2-iodo-1-methoxycyclohexane is sourced from PubChem (CID 102160860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).