1-bromo-6-hexoxyhexane

C12H25BrO — CID 19987539

IUPAC1-bromo-6-hexoxyhexane
SMILESCCCCCCOCCCCCCBr
InChIInChI=1S/C12H25BrO/c1-2-3-4-8-11-14-12-9-6-5-7-10-13/h2-12H2,1H3
InChIKeyRDQBJOQJVHHNLV-UHFFFAOYSA-N
MW265.23 g/mol
LogP4.54
Rot. Bonds11

About 1-bromo-6-hexoxyhexane

1-bromo-6-hexoxyhexane (PubChem CID 19987539) has the molecular formula C12H25BrO and a molecular weight of 265.23 g/mol. Its IUPAC name is 1-bromo-6-hexoxyhexane.

Molecular Properties

Compound Name1-bromo-6-hexoxyhexane
PubChem CID19987539
Molecular FormulaC12H25BrO
Molecular Weight265.23 g/mol
Exact Mass264.11
IUPAC Name1-bromo-6-hexoxyhexane
SMILESCCCCCCOCCCCCCBr
InChIInChI=1S/C12H25BrO/c1-2-3-4-8-11-14-12-9-6-5-7-10-13/h2-12H2,1H3
InChIKeyRDQBJOQJVHHNLV-UHFFFAOYSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 54.54
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-hexoxyhexane?
The IUPAC name of 1-bromo-6-hexoxyhexane (CID 19987539) is 1-bromo-6-hexoxyhexane.
What is the SMILES notation for 1-bromo-6-hexoxyhexane?
The canonical SMILES for 1-bromo-6-hexoxyhexane is CCCCCCOCCCCCCBr.
What is the InChIKey of 1-bromo-6-hexoxyhexane?
The InChIKey is RDQBJOQJVHHNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25BrO/c1-2-3-4-8-11-14-12-9-6-5-7-10-13/h2-12H2,1H3.
What are the key properties of 1-bromo-6-hexoxyhexane?
1-bromo-6-hexoxyhexane has a molecular weight of 265.23 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-hexoxyhexane is sourced from PubChem (CID 19987539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).