2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane

C17H25IO2 — CID 114773023

IUPAC2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane
SMILESCC(C)c1ccc(C(C)(CI)OCC2CCCO2)cc1
InChIInChI=1S/C17H25IO2/c1-13(2)14-6-8-15(9-7-14)17(3,12-18)20-11-16-5-4-10-19-16/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyRFTMSHLEWRAYAJ-UHFFFAOYSA-N
MW388.29 g/mol
LogP4.66
Rot. Bonds6

About 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane

2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane (PubChem CID 114773023) has the molecular formula C17H25IO2 and a molecular weight of 388.29 g/mol. Its IUPAC name is 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane.

Molecular Properties

Compound Name2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane
PubChem CID114773023
Molecular FormulaC17H25IO2
Molecular Weight388.29 g/mol
Exact Mass388.09
IUPAC Name2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane
SMILESCC(C)c1ccc(C(C)(CI)OCC2CCCO2)cc1
InChIInChI=1S/C17H25IO2/c1-13(2)14-6-8-15(9-7-14)17(3,12-18)20-11-16-5-4-10-19-16/h6-9,13,16H,4-5,10-12H2,1-3H3
InChIKeyRFTMSHLEWRAYAJ-UHFFFAOYSA-N
XLogP4.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.29
LogP ≤ 54.66
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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Related Compounds

2-[(1-iodo-2-methylpropan-2-yl)oxymethyl]oxolane
CID 114773009
1-(4-tert-butylphenyl)-2-(oxolan-2-ylmethoxy)ethanamine
CID 43184181
4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
CID 54799699
2-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]oxolane
CID 114773001
N-[2-(oxolan-2-yl)ethyl]-4-propan-2-ylaniline
CID 63182100
2-[(7-propan-2-ylnaphthalen-2-yl)oxymethyl]oxolane
CID 90144658
(1S)-1-[4-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 63364123
2-[(1-chloro-3-iodo-2-methylpropan-2-yl)oxymethyl]oxane
CID 114772668
N-methyl-4-(oxolan-2-yl)-1-(4-propan-2-ylphenyl)butan-2-amine
CID 115844160
1-(oxolan-2-yl)-N-[(4-propan-2-ylphenyl)methyl]methanamine;hydrochloride
CID 6462943
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
3-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)propyl]aniline
CID 46736356

Frequently Asked Questions

What is the IUPAC name of 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane?
The IUPAC name of 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane (CID 114773023) is 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane.
What is the SMILES notation for 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane?
The canonical SMILES for 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane is CC(C)c1ccc(C(C)(CI)OCC2CCCO2)cc1.
What is the InChIKey of 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane?
The InChIKey is RFTMSHLEWRAYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO2/c1-13(2)14-6-8-15(9-7-14)17(3,12-18)20-11-16-5-4-10-19-16/h6-9,13,16H,4-5,10-12H2,1-3H3.
What are the key properties of 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane?
2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane has a molecular weight of 388.29 g/mol, XLogP of 4.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane is sourced from PubChem (CID 114773023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).