3-bromo-2-methoxyoctane

C9H19BrO — CID 134992856

IUPAC3-bromo-2-methoxyoctane
SMILESCCCCCC(Br)C(C)OC
InChIInChI=1S/C9H19BrO/c1-4-5-6-7-9(10)8(2)11-3/h8-9H,4-7H2,1-3H3
InChIKeyJPKFSRFWKUPCAI-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.37
Rot. Bonds6

About 3-bromo-2-methoxyoctane

3-bromo-2-methoxyoctane (PubChem CID 134992856) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 3-bromo-2-methoxyoctane.

Molecular Properties

Compound Name3-bromo-2-methoxyoctane
PubChem CID134992856
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name3-bromo-2-methoxyoctane
SMILESCCCCCC(Br)C(C)OC
InChIInChI=1S/C9H19BrO/c1-4-5-6-7-9(10)8(2)11-3/h8-9H,4-7H2,1-3H3
InChIKeyJPKFSRFWKUPCAI-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.15
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-2-methoxyoctane?
The IUPAC name of 3-bromo-2-methoxyoctane (CID 134992856) is 3-bromo-2-methoxyoctane.
What is the SMILES notation for 3-bromo-2-methoxyoctane?
The canonical SMILES for 3-bromo-2-methoxyoctane is CCCCCC(Br)C(C)OC.
What is the InChIKey of 3-bromo-2-methoxyoctane?
The InChIKey is JPKFSRFWKUPCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-4-5-6-7-9(10)8(2)11-3/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-bromo-2-methoxyoctane?
3-bromo-2-methoxyoctane has a molecular weight of 223.15 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methoxyoctane is sourced from PubChem (CID 134992856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).