1-bromo-6-but-2-enoxyhexane

C10H19BrO — CID 90917475

IUPAC1-bromo-6-but-2-enoxyhexane
SMILESCC=CCOCCCCCCBr
InChIInChI=1S/C10H19BrO/c1-2-3-9-12-10-7-5-4-6-8-11/h2-3H,4-10H2,1H3
InChIKeyBKWSKYSBAGOBRI-UHFFFAOYSA-N
MW235.16 g/mol
LogP3.53
Rot. Bonds8

About 1-bromo-6-but-2-enoxyhexane

1-bromo-6-but-2-enoxyhexane (PubChem CID 90917475) has the molecular formula C10H19BrO and a molecular weight of 235.16 g/mol. Its IUPAC name is 1-bromo-6-but-2-enoxyhexane.

Molecular Properties

Compound Name1-bromo-6-but-2-enoxyhexane
PubChem CID90917475
Molecular FormulaC10H19BrO
Molecular Weight235.16 g/mol
Exact Mass234.06
IUPAC Name1-bromo-6-but-2-enoxyhexane
SMILESCC=CCOCCCCCCBr
InChIInChI=1S/C10H19BrO/c1-2-3-9-12-10-7-5-4-6-8-11/h2-3H,4-10H2,1H3
InChIKeyBKWSKYSBAGOBRI-UHFFFAOYSA-N
XLogP3.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 53.53
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-bromo-6-but-2-enoxyhexane 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-but-2-enoxyhexane?
The IUPAC name of 1-bromo-6-but-2-enoxyhexane (CID 90917475) is 1-bromo-6-but-2-enoxyhexane.
What is the SMILES notation for 1-bromo-6-but-2-enoxyhexane?
The canonical SMILES for 1-bromo-6-but-2-enoxyhexane is CC=CCOCCCCCCBr.
What is the InChIKey of 1-bromo-6-but-2-enoxyhexane?
The InChIKey is BKWSKYSBAGOBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrO/c1-2-3-9-12-10-7-5-4-6-8-11/h2-3H,4-10H2,1H3.
What are the key properties of 1-bromo-6-but-2-enoxyhexane?
1-bromo-6-but-2-enoxyhexane has a molecular weight of 235.16 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-6-but-2-enoxyhexane is sourced from PubChem (CID 90917475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).