2-bromo-1-methoxyheptane

C8H17BrO — CID 62320387

IUPAC2-bromo-1-methoxyheptane
SMILESCCCCCC(Br)COC
InChIInChI=1S/C8H17BrO/c1-3-4-5-6-8(9)7-10-2/h8H,3-7H2,1-2H3
InChIKeySJEHSQVHUBPJAK-UHFFFAOYSA-N
MW209.13 g/mol
LogP2.98
Rot. Bonds6

About 2-bromo-1-methoxyheptane

2-bromo-1-methoxyheptane (PubChem CID 62320387) has the molecular formula C8H17BrO and a molecular weight of 209.13 g/mol. Its IUPAC name is 2-bromo-1-methoxyheptane.

Molecular Properties

Compound Name2-bromo-1-methoxyheptane
PubChem CID62320387
Molecular FormulaC8H17BrO
Molecular Weight209.13 g/mol
Exact Mass208.05
IUPAC Name2-bromo-1-methoxyheptane
SMILESCCCCCC(Br)COC
InChIInChI=1S/C8H17BrO/c1-3-4-5-6-8(9)7-10-2/h8H,3-7H2,1-2H3
InChIKeySJEHSQVHUBPJAK-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 2-bromo-1-methoxyheptane?
The IUPAC name of 2-bromo-1-methoxyheptane (CID 62320387) is 2-bromo-1-methoxyheptane.
What is the SMILES notation for 2-bromo-1-methoxyheptane?
The canonical SMILES for 2-bromo-1-methoxyheptane is CCCCCC(Br)COC.
What is the InChIKey of 2-bromo-1-methoxyheptane?
The InChIKey is SJEHSQVHUBPJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17BrO/c1-3-4-5-6-8(9)7-10-2/h8H,3-7H2,1-2H3.
What are the key properties of 2-bromo-1-methoxyheptane?
2-bromo-1-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 2-bromo-1-methoxyheptane is sourced from PubChem (CID 62320387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).