1-bromo-4-(2-prop-2-enoxyethoxy)butane

C9H17BrO2 — CID 139648618

IUPAC1-bromo-4-(2-prop-2-enoxyethoxy)butane
SMILESC=CCOCCOCCCCBr
InChIInChI=1S/C9H17BrO2/c1-2-6-11-8-9-12-7-4-3-5-10/h2H,1,3-9H2
InChIKeyIPNWXLUOCBVQKW-UHFFFAOYSA-N
MW237.14 g/mol
LogP2.38
Rot. Bonds9

About 1-bromo-4-(2-prop-2-enoxyethoxy)butane

1-bromo-4-(2-prop-2-enoxyethoxy)butane (PubChem CID 139648618) has the molecular formula C9H17BrO2 and a molecular weight of 237.14 g/mol. Its IUPAC name is 1-bromo-4-(2-prop-2-enoxyethoxy)butane.

Molecular Properties

Compound Name1-bromo-4-(2-prop-2-enoxyethoxy)butane
PubChem CID139648618
Molecular FormulaC9H17BrO2
Molecular Weight237.14 g/mol
Exact Mass236.04
IUPAC Name1-bromo-4-(2-prop-2-enoxyethoxy)butane
SMILESC=CCOCCOCCCCBr
InChIInChI=1S/C9H17BrO2/c1-2-6-11-8-9-12-7-4-3-5-10/h2H,1,3-9H2
InChIKeyIPNWXLUOCBVQKW-UHFFFAOYSA-N
XLogP2.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.14
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-4-(2-prop-2-enoxyethoxy)butane?
The IUPAC name of 1-bromo-4-(2-prop-2-enoxyethoxy)butane (CID 139648618) is 1-bromo-4-(2-prop-2-enoxyethoxy)butane.
What is the SMILES notation for 1-bromo-4-(2-prop-2-enoxyethoxy)butane?
The canonical SMILES for 1-bromo-4-(2-prop-2-enoxyethoxy)butane is C=CCOCCOCCCCBr.
What is the InChIKey of 1-bromo-4-(2-prop-2-enoxyethoxy)butane?
The InChIKey is IPNWXLUOCBVQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrO2/c1-2-6-11-8-9-12-7-4-3-5-10/h2H,1,3-9H2.
What are the key properties of 1-bromo-4-(2-prop-2-enoxyethoxy)butane?
1-bromo-4-(2-prop-2-enoxyethoxy)butane has a molecular weight of 237.14 g/mol, XLogP of 2.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-prop-2-enoxyethoxy)butane is sourced from PubChem (CID 139648618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).