2-(5-iodooxan-2-yl)propane-1,3-diol

C8H15IO3 — CID 89290367

IUPAC2-(5-iodooxan-2-yl)propane-1,3-diol
SMILESOCC(CO)C1CCC(I)CO1
InChIInChI=1S/C8H15IO3/c9-7-1-2-8(12-5-7)6(3-10)4-11/h6-8,10-11H,1-5H2
InChIKeyLFUZHXLBHHFMGR-UHFFFAOYSA-N
MW286.11 g/mol
LogP0.57
Rot. Bonds3

About 2-(5-iodooxan-2-yl)propane-1,3-diol

2-(5-iodooxan-2-yl)propane-1,3-diol (PubChem CID 89290367) has the molecular formula C8H15IO3 and a molecular weight of 286.11 g/mol. Its IUPAC name is 2-(5-iodooxan-2-yl)propane-1,3-diol.

Molecular Properties

Compound Name2-(5-iodooxan-2-yl)propane-1,3-diol
PubChem CID89290367
Molecular FormulaC8H15IO3
Molecular Weight286.11 g/mol
Exact Mass286.01
IUPAC Name2-(5-iodooxan-2-yl)propane-1,3-diol
SMILESOCC(CO)C1CCC(I)CO1
InChIInChI=1S/C8H15IO3/c9-7-1-2-8(12-5-7)6(3-10)4-11/h6-8,10-11H,1-5H2
InChIKeyLFUZHXLBHHFMGR-UHFFFAOYSA-N
XLogP0.57
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.11
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(5-iodooxan-2-yl)propane-1,3-diol?
The IUPAC name of 2-(5-iodooxan-2-yl)propane-1,3-diol (CID 89290367) is 2-(5-iodooxan-2-yl)propane-1,3-diol.
What is the SMILES notation for 2-(5-iodooxan-2-yl)propane-1,3-diol?
The canonical SMILES for 2-(5-iodooxan-2-yl)propane-1,3-diol is OCC(CO)C1CCC(I)CO1.
What is the InChIKey of 2-(5-iodooxan-2-yl)propane-1,3-diol?
The InChIKey is LFUZHXLBHHFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15IO3/c9-7-1-2-8(12-5-7)6(3-10)4-11/h6-8,10-11H,1-5H2.
What are the key properties of 2-(5-iodooxan-2-yl)propane-1,3-diol?
2-(5-iodooxan-2-yl)propane-1,3-diol has a molecular weight of 286.11 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-iodooxan-2-yl)propane-1,3-diol is sourced from PubChem (CID 89290367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).