4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane

C11H21IO3 — CID 114773055

IUPAC4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane
SMILESCC(C)OCCOC1(CI)CCOCC1
InChIInChI=1S/C11H21IO3/c1-10(2)14-7-8-15-11(9-12)3-5-13-6-4-11/h10H,3-9H2,1-2H3
InChIKeyNUNRGQNQBBFEMR-UHFFFAOYSA-N
MW328.19 g/mol
LogP2.41
Rot. Bonds6

About 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane

4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane (PubChem CID 114773055) has the molecular formula C11H21IO3 and a molecular weight of 328.19 g/mol. Its IUPAC name is 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane.

Molecular Properties

Compound Name4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane
PubChem CID114773055
Molecular FormulaC11H21IO3
Molecular Weight328.19 g/mol
Exact Mass328.05
IUPAC Name4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane
SMILESCC(C)OCCOC1(CI)CCOCC1
InChIInChI=1S/C11H21IO3/c1-10(2)14-7-8-15-11(9-12)3-5-13-6-4-11/h10H,3-9H2,1-2H3
InChIKeyNUNRGQNQBBFEMR-UHFFFAOYSA-N
XLogP2.41
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.19
LogP ≤ 52.41
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-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane?
The IUPAC name of 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane (CID 114773055) is 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane.
What is the SMILES notation for 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane?
The canonical SMILES for 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane is CC(C)OCCOC1(CI)CCOCC1.
What is the InChIKey of 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane?
The InChIKey is NUNRGQNQBBFEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21IO3/c1-10(2)14-7-8-15-11(9-12)3-5-13-6-4-11/h10H,3-9H2,1-2H3.
What are the key properties of 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane?
4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane has a molecular weight of 328.19 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(iodomethyl)-4-(2-propan-2-yloxyethoxy)oxane is sourced from PubChem (CID 114773055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).