1-bromo-4-methoxy-4-methylpentane

C7H15BrO — CID 130654619

IUPAC1-bromo-4-methoxy-4-methylpentane
SMILESCOC(C)(C)CCCBr
InChIInChI=1S/C7H15BrO/c1-7(2,9-3)5-4-6-8/h4-6H2,1-3H3
InChIKeyMKHZXXCTUDSWGH-UHFFFAOYSA-N
MW195.10 g/mol
LogP2.59
Rot. Bonds4

About 1-bromo-4-methoxy-4-methylpentane

1-bromo-4-methoxy-4-methylpentane (PubChem CID 130654619) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 1-bromo-4-methoxy-4-methylpentane.

Molecular Properties

Compound Name1-bromo-4-methoxy-4-methylpentane
PubChem CID130654619
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name1-bromo-4-methoxy-4-methylpentane
SMILESCOC(C)(C)CCCBr
InChIInChI=1S/C7H15BrO/c1-7(2,9-3)5-4-6-8/h4-6H2,1-3H3
InChIKeyMKHZXXCTUDSWGH-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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-4-methoxy-4-methylpentane?
The IUPAC name of 1-bromo-4-methoxy-4-methylpentane (CID 130654619) is 1-bromo-4-methoxy-4-methylpentane.
What is the SMILES notation for 1-bromo-4-methoxy-4-methylpentane?
The canonical SMILES for 1-bromo-4-methoxy-4-methylpentane is COC(C)(C)CCCBr.
What is the InChIKey of 1-bromo-4-methoxy-4-methylpentane?
The InChIKey is MKHZXXCTUDSWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO/c1-7(2,9-3)5-4-6-8/h4-6H2,1-3H3.
What are the key properties of 1-bromo-4-methoxy-4-methylpentane?
1-bromo-4-methoxy-4-methylpentane has a molecular weight of 195.10 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-methoxy-4-methylpentane is sourced from PubChem (CID 130654619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).