1-bromo-6-methoxyhexane

C7H15BrO — CID 13034043

IUPAC1-bromo-6-methoxyhexane
SMILESCOCCCCCCBr
InChIInChI=1S/C7H15BrO/c1-9-7-5-3-2-4-6-8/h2-7H2,1H3
InChIKeyMRCKDGXKYBOAHJ-UHFFFAOYSA-N
MW195.10 g/mol
LogP2.59
Rot. Bonds6

About 1-bromo-6-methoxyhexane

1-bromo-6-methoxyhexane (PubChem CID 13034043) has the molecular formula C7H15BrO and a molecular weight of 195.10 g/mol. Its IUPAC name is 1-bromo-6-methoxyhexane.

Molecular Properties

Compound Name1-bromo-6-methoxyhexane
PubChem CID13034043
Molecular FormulaC7H15BrO
Molecular Weight195.10 g/mol
Exact Mass194.03
IUPAC Name1-bromo-6-methoxyhexane
SMILESCOCCCCCCBr
InChIInChI=1S/C7H15BrO/c1-9-7-5-3-2-4-6-8/h2-7H2,1H3
InChIKeyMRCKDGXKYBOAHJ-UHFFFAOYSA-N
XLogP2.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-bromo-6-methoxyhexane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-bromo-6-methoxyhexane?
The IUPAC name of 1-bromo-6-methoxyhexane (CID 13034043) is 1-bromo-6-methoxyhexane.
What is the SMILES notation for 1-bromo-6-methoxyhexane?
The canonical SMILES for 1-bromo-6-methoxyhexane is COCCCCCCBr.
What is the InChIKey of 1-bromo-6-methoxyhexane?
The InChIKey is MRCKDGXKYBOAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrO/c1-9-7-5-3-2-4-6-8/h2-7H2,1H3.
What are the key properties of 1-bromo-6-methoxyhexane?
1-bromo-6-methoxyhexane has a molecular weight of 195.10 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-methoxyhexane is sourced from PubChem (CID 13034043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).