3-iodooxan-2-ol

C5H9IO2 — CID 12000318

IUPAC3-iodooxan-2-ol
SMILESOC1OCCCC1I
InChIInChI=1S/C5H9IO2/c6-4-2-1-3-8-5(4)7/h4-5,7H,1-3H2
InChIKeySQAUGUMNNZNDQZ-UHFFFAOYSA-N
MW228.03 g/mol
LogP0.92
Rot. Bonds

About 3-iodooxan-2-ol

3-iodooxan-2-ol (PubChem CID 12000318) has the molecular formula C5H9IO2 and a molecular weight of 228.03 g/mol. Its IUPAC name is 3-iodooxan-2-ol.

Molecular Properties

Compound Name3-iodooxan-2-ol
PubChem CID12000318
Molecular FormulaC5H9IO2
Molecular Weight228.03 g/mol
Exact Mass227.96
IUPAC Name3-iodooxan-2-ol
SMILESOC1OCCCC1I
InChIInChI=1S/C5H9IO2/c6-4-2-1-3-8-5(4)7/h4-5,7H,1-3H2
InChIKeySQAUGUMNNZNDQZ-UHFFFAOYSA-N
XLogP0.92
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.03
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iodooxan-2-ol?
The IUPAC name of 3-iodooxan-2-ol (CID 12000318) is 3-iodooxan-2-ol.
What is the SMILES notation for 3-iodooxan-2-ol?
The canonical SMILES for 3-iodooxan-2-ol is OC1OCCCC1I.
What is the InChIKey of 3-iodooxan-2-ol?
The InChIKey is SQAUGUMNNZNDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9IO2/c6-4-2-1-3-8-5(4)7/h4-5,7H,1-3H2.
What are the key properties of 3-iodooxan-2-ol?
3-iodooxan-2-ol has a molecular weight of 228.03 g/mol, XLogP of 0.92, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodooxan-2-ol is sourced from PubChem (CID 12000318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).