4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane

C12H21IO3 — CID 165493516

IUPAC4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane
SMILESICC1(OCCOC2CCC2)CCOCC1
InChIInChI=1S/C12H21IO3/c13-10-12(4-6-14-7-5-12)16-9-8-15-11-2-1-3-11/h11H,1-10H2
InChIKeySOPWLLNFHQGPFO-UHFFFAOYSA-N
MW340.20 g/mol
LogP2.56
Rot. Bonds6

About 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane

4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane (PubChem CID 165493516) has the molecular formula C12H21IO3 and a molecular weight of 340.20 g/mol. Its IUPAC name is 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane.

Molecular Properties

Compound Name4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane
PubChem CID165493516
Molecular FormulaC12H21IO3
Molecular Weight340.20 g/mol
Exact Mass340.05
IUPAC Name4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane
SMILESICC1(OCCOC2CCC2)CCOCC1
InChIInChI=1S/C12H21IO3/c13-10-12(4-6-14-7-5-12)16-9-8-15-11-2-1-3-11/h11H,1-10H2
InChIKeySOPWLLNFHQGPFO-UHFFFAOYSA-N
XLogP2.56
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.20
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane?
The IUPAC name of 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane (CID 165493516) is 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane.
What is the SMILES notation for 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane?
The canonical SMILES for 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane is ICC1(OCCOC2CCC2)CCOCC1.
What is the InChIKey of 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane?
The InChIKey is SOPWLLNFHQGPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21IO3/c13-10-12(4-6-14-7-5-12)16-9-8-15-11-2-1-3-11/h11H,1-10H2.
What are the key properties of 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane?
4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane has a molecular weight of 340.20 g/mol, XLogP of 2.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclobutyloxyethoxy)-4-(iodomethyl)oxane is sourced from PubChem (CID 165493516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).