1-bromo-1-propan-2-yloxybutane

C7H15BrO — CID 23161286

IUPAC1-bromo-1-propan-2-yloxybutane
SMILESCCCC(Br)OC(C)C
InChIInChI=1S/C7H15BrO/c1-4-5-7(8)9-6(2)3/h6-7H,4-5H2,1-3H3
InChIKeyKOAWOYIFCMULJV-UHFFFAOYSA-N
MW195.10 g/mol
LogP2.93
Rot. Bonds4

About 1-bromo-1-propan-2-yloxybutane

1-bromo-1-propan-2-yloxybutane (PubChem CID 23161286) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 1-bromo-1-propan-2-yloxybutane.

Molecular Properties

Compound Name1-bromo-1-propan-2-yloxybutane
PubChem CID23161286
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name1-bromo-1-propan-2-yloxybutane
SMILESCCCC(Br)OC(C)C
InChIInChI=1S/C7H15BrO/c1-4-5-7(8)9-6(2)3/h6-7H,4-5H2,1-3H3
InChIKeyKOAWOYIFCMULJV-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.10
LogP ≤ 52.93
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 1-bromo-1-propan-2-yloxybutane?
The IUPAC name of 1-bromo-1-propan-2-yloxybutane (CID 23161286) is 1-bromo-1-propan-2-yloxybutane.
What is the SMILES notation for 1-bromo-1-propan-2-yloxybutane?
The canonical SMILES for 1-bromo-1-propan-2-yloxybutane is CCCC(Br)OC(C)C.
What is the InChIKey of 1-bromo-1-propan-2-yloxybutane?
The InChIKey is KOAWOYIFCMULJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO/c1-4-5-7(8)9-6(2)3/h6-7H,4-5H2,1-3H3.
What are the key properties of 1-bromo-1-propan-2-yloxybutane?
1-bromo-1-propan-2-yloxybutane has a molecular weight of 195.10 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-propan-2-yloxybutane is sourced from PubChem (CID 23161286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).