1-bromo-2-methoxyheptane

C8H17BrO — CID 86009707

IUPAC1-bromo-2-methoxyheptane
SMILESCCCCCC(CBr)OC
InChIInChI=1S/C8H17BrO/c1-3-4-5-6-8(7-9)10-2/h8H,3-7H2,1-2H3
InChIKeyVJXNCCKTORVWPF-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.98
Rot. Bonds6

About 1-bromo-2-methoxyheptane

1-bromo-2-methoxyheptane (PubChem CID 86009707) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 1-bromo-2-methoxyheptane.

Molecular Properties

Compound Name1-bromo-2-methoxyheptane
PubChem CID86009707
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name1-bromo-2-methoxyheptane
SMILESCCCCCC(CBr)OC
InChIInChI=1S/C8H17BrO/c1-3-4-5-6-8(7-9)10-2/h8H,3-7H2,1-2H3
InChIKeyVJXNCCKTORVWPF-UHFFFAOYSA-N
XLogP2.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.13
LogP ≤ 52.98
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 1-bromo-2-methoxyheptane?
The IUPAC name of 1-bromo-2-methoxyheptane (CID 86009707) is 1-bromo-2-methoxyheptane.
What is the SMILES notation for 1-bromo-2-methoxyheptane?
The canonical SMILES for 1-bromo-2-methoxyheptane is CCCCCC(CBr)OC.
What is the InChIKey of 1-bromo-2-methoxyheptane?
The InChIKey is VJXNCCKTORVWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-3-4-5-6-8(7-9)10-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-bromo-2-methoxyheptane?
1-bromo-2-methoxyheptane has a molecular weight of 209.13 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxyheptane is sourced from PubChem (CID 86009707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).