3-bromo-4-(4-methylpentoxy)oxolane

C10H19BrO2 — CID 114773444

IUPAC3-bromo-4-(4-methylpentoxy)oxolane
SMILESCC(C)CCCOC1COCC1Br
InChIInChI=1S/C10H19BrO2/c1-8(2)4-3-5-13-10-7-12-6-9(10)11/h8-10H,3-7H2,1-2H3
InChIKeyACYINCNWDULZDY-UHFFFAOYSA-N
MW251.16 g/mol
LogP2.60
Rot. Bonds5

About 3-bromo-4-(4-methylpentoxy)oxolane

3-bromo-4-(4-methylpentoxy)oxolane (PubChem CID 114773444) has the molecular formula C10H19BrO2 and a molecular weight of 251.16 g/mol. Its IUPAC name is 3-bromo-4-(4-methylpentoxy)oxolane.

Molecular Properties

Compound Name3-bromo-4-(4-methylpentoxy)oxolane
PubChem CID114773444
Molecular FormulaC10H19BrO2
Molecular Weight251.16 g/mol
Exact Mass250.06
IUPAC Name3-bromo-4-(4-methylpentoxy)oxolane
SMILESCC(C)CCCOC1COCC1Br
InChIInChI=1S/C10H19BrO2/c1-8(2)4-3-5-13-10-7-12-6-9(10)11/h8-10H,3-7H2,1-2H3
InChIKeyACYINCNWDULZDY-UHFFFAOYSA-N
XLogP2.60
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.16
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(4-methylpentoxy)oxolane?
The IUPAC name of 3-bromo-4-(4-methylpentoxy)oxolane (CID 114773444) is 3-bromo-4-(4-methylpentoxy)oxolane.
What is the SMILES notation for 3-bromo-4-(4-methylpentoxy)oxolane?
The canonical SMILES for 3-bromo-4-(4-methylpentoxy)oxolane is CC(C)CCCOC1COCC1Br.
What is the InChIKey of 3-bromo-4-(4-methylpentoxy)oxolane?
The InChIKey is ACYINCNWDULZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO2/c1-8(2)4-3-5-13-10-7-12-6-9(10)11/h8-10H,3-7H2,1-2H3.
What are the key properties of 3-bromo-4-(4-methylpentoxy)oxolane?
3-bromo-4-(4-methylpentoxy)oxolane has a molecular weight of 251.16 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(4-methylpentoxy)oxolane is sourced from PubChem (CID 114773444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).