1-bromo-5-but-2-enoxypentane

C9H17BrO — CID 77022503

IUPAC1-bromo-5-but-2-enoxypentane
SMILESCC=CCOCCCCCBr
InChIInChI=1S/C9H17BrO/c1-2-3-8-11-9-6-4-5-7-10/h2-3H,4-9H2,1H3
InChIKeyOCWVKNQBWRVWKL-UHFFFAOYSA-N
MW221.14 g/mol
LogP3.14
Rot. Bonds7

About 1-bromo-5-but-2-enoxypentane

1-bromo-5-but-2-enoxypentane (PubChem CID 77022503) has the molecular formula C9H17BrO and a molecular weight of 221.14 g/mol. Its IUPAC name is 1-bromo-5-but-2-enoxypentane.

Molecular Properties

Compound Name1-bromo-5-but-2-enoxypentane
PubChem CID77022503
Molecular FormulaC9H17BrO
Molecular Weight221.14 g/mol
Exact Mass220.05
IUPAC Name1-bromo-5-but-2-enoxypentane
SMILESCC=CCOCCCCCBr
InChIInChI=1S/C9H17BrO/c1-2-3-8-11-9-6-4-5-7-10/h2-3H,4-9H2,1H3
InChIKeyOCWVKNQBWRVWKL-UHFFFAOYSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.14
LogP ≤ 53.14
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-but-2-enoxypentane?
The IUPAC name of 1-bromo-5-but-2-enoxypentane (CID 77022503) is 1-bromo-5-but-2-enoxypentane.
What is the SMILES notation for 1-bromo-5-but-2-enoxypentane?
The canonical SMILES for 1-bromo-5-but-2-enoxypentane is CC=CCOCCCCCBr.
What is the InChIKey of 1-bromo-5-but-2-enoxypentane?
The InChIKey is OCWVKNQBWRVWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO/c1-2-3-8-11-9-6-4-5-7-10/h2-3H,4-9H2,1H3.
What are the key properties of 1-bromo-5-but-2-enoxypentane?
1-bromo-5-but-2-enoxypentane has a molecular weight of 221.14 g/mol, XLogP of 3.14, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-but-2-enoxypentane is sourced from PubChem (CID 77022503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).