3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane

C14H19IO2 — CID 114773786

IUPAC3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane
SMILESCC(CI)(OCC1CCOC1)c1ccccc1
InChIInChI=1S/C14H19IO2/c1-14(11-15,13-5-3-2-4-6-13)17-10-12-7-8-16-9-12/h2-6,12H,7-11H2,1H3
InChIKeyDXHPYIOCNVTVIG-UHFFFAOYSA-N
MW346.21 g/mol
LogP3.39
Rot. Bonds5

About 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane

3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane (PubChem CID 114773786) has the molecular formula C14H19IO2 and a molecular weight of 346.21 g/mol. Its IUPAC name is 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane.

Molecular Properties

Compound Name3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane
PubChem CID114773786
Molecular FormulaC14H19IO2
Molecular Weight346.21 g/mol
Exact Mass346.04
IUPAC Name3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane
SMILESCC(CI)(OCC1CCOC1)c1ccccc1
InChIInChI=1S/C14H19IO2/c1-14(11-15,13-5-3-2-4-6-13)17-10-12-7-8-16-9-12/h2-6,12H,7-11H2,1H3
InChIKeyDXHPYIOCNVTVIG-UHFFFAOYSA-N
XLogP3.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 53.39
H-Bond Donors ≤ 50
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-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane?
The IUPAC name of 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane (CID 114773786) is 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane.
What is the SMILES notation for 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane?
The canonical SMILES for 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane is CC(CI)(OCC1CCOC1)c1ccccc1.
What is the InChIKey of 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane?
The InChIKey is DXHPYIOCNVTVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO2/c1-14(11-15,13-5-3-2-4-6-13)17-10-12-7-8-16-9-12/h2-6,12H,7-11H2,1H3.
What are the key properties of 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane?
3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane has a molecular weight of 346.21 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-iodo-2-phenylpropan-2-yl)oxymethyl]oxolane is sourced from PubChem (CID 114773786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).