1-bromo-6-propoxyhexane

C9H19BrO — CID 22072588

IUPAC1-bromo-6-propoxyhexane
SMILESCCCOCCCCCCBr
InChIInChI=1S/C9H19BrO/c1-2-8-11-9-6-4-3-5-7-10/h2-9H2,1H3
InChIKeyBDDQLYFXKVFDFP-UHFFFAOYSA-N
MW223.15 g/mol
LogP3.37
Rot. Bonds8

About 1-bromo-6-propoxyhexane

1-bromo-6-propoxyhexane (PubChem CID 22072588) has the molecular formula C9H19BrO and a molecular weight of 223.15 g/mol. Its IUPAC name is 1-bromo-6-propoxyhexane.

Molecular Properties

Compound Name1-bromo-6-propoxyhexane
PubChem CID22072588
Molecular FormulaC9H19BrO
Molecular Weight223.15 g/mol
Exact Mass222.06
IUPAC Name1-bromo-6-propoxyhexane
SMILESCCCOCCCCCCBr
InChIInChI=1S/C9H19BrO/c1-2-8-11-9-6-4-3-5-7-10/h2-9H2,1H3
InChIKeyBDDQLYFXKVFDFP-UHFFFAOYSA-N
XLogP3.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
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 1-bromo-6-propoxyhexane?
The IUPAC name of 1-bromo-6-propoxyhexane (CID 22072588) is 1-bromo-6-propoxyhexane.
What is the SMILES notation for 1-bromo-6-propoxyhexane?
The canonical SMILES for 1-bromo-6-propoxyhexane is CCCOCCCCCCBr.
What is the InChIKey of 1-bromo-6-propoxyhexane?
The InChIKey is BDDQLYFXKVFDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19BrO/c1-2-8-11-9-6-4-3-5-7-10/h2-9H2,1H3.
What are the key properties of 1-bromo-6-propoxyhexane?
1-bromo-6-propoxyhexane has a molecular weight of 223.15 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-propoxyhexane is sourced from PubChem (CID 22072588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).