4-(1-bromopropyl)-2-ethyl-2-methyloxane

C11H21BrO — CID 79308615

IUPAC4-(1-bromopropyl)-2-ethyl-2-methyloxane
SMILESCCC(Br)C1CCOC(C)(CC)C1
InChIInChI=1S/C11H21BrO/c1-4-10(12)9-6-7-13-11(3,5-2)8-9/h9-10H,4-8H2,1-3H3
InChIKeyZUMJDFWFPDBARC-UHFFFAOYSA-N
MW249.19 g/mol
LogP3.76
Rot. Bonds3

About 4-(1-bromopropyl)-2-ethyl-2-methyloxane

4-(1-bromopropyl)-2-ethyl-2-methyloxane (PubChem CID 79308615) has the molecular formula C11H21BrO and a molecular weight of 249.19 g/mol. Its IUPAC name is 4-(1-bromopropyl)-2-ethyl-2-methyloxane.

Molecular Properties

Compound Name4-(1-bromopropyl)-2-ethyl-2-methyloxane
PubChem CID79308615
Molecular FormulaC11H21BrO
Molecular Weight249.19 g/mol
Exact Mass248.08
IUPAC Name4-(1-bromopropyl)-2-ethyl-2-methyloxane
SMILESCCC(Br)C1CCOC(C)(CC)C1
InChIInChI=1S/C11H21BrO/c1-4-10(12)9-6-7-13-11(3,5-2)8-9/h9-10H,4-8H2,1-3H3
InChIKeyZUMJDFWFPDBARC-UHFFFAOYSA-N
XLogP3.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.19
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bromopropyl)-2-ethyl-2-methyloxane?
The IUPAC name of 4-(1-bromopropyl)-2-ethyl-2-methyloxane (CID 79308615) is 4-(1-bromopropyl)-2-ethyl-2-methyloxane.
What is the SMILES notation for 4-(1-bromopropyl)-2-ethyl-2-methyloxane?
The canonical SMILES for 4-(1-bromopropyl)-2-ethyl-2-methyloxane is CCC(Br)C1CCOC(C)(CC)C1.
What is the InChIKey of 4-(1-bromopropyl)-2-ethyl-2-methyloxane?
The InChIKey is ZUMJDFWFPDBARC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrO/c1-4-10(12)9-6-7-13-11(3,5-2)8-9/h9-10H,4-8H2,1-3H3.
What are the key properties of 4-(1-bromopropyl)-2-ethyl-2-methyloxane?
4-(1-bromopropyl)-2-ethyl-2-methyloxane has a molecular weight of 249.19 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromopropyl)-2-ethyl-2-methyloxane is sourced from PubChem (CID 79308615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).