3-(2-bromo-1-butoxyethoxy)oct-1-ene

C14H27BrO2 — CID 11243716

IUPAC3-(2-bromo-1-butoxyethoxy)oct-1-ene
SMILESC=CC(CCCCC)OC(CBr)OCCCC
InChIInChI=1S/C14H27BrO2/c1-4-7-9-10-13(6-3)17-14(12-15)16-11-8-5-2/h6,13-14H,3-5,7-12H2,1-2H3
InChIKeyRRHVCYHQYURTBB-UHFFFAOYSA-N
MW307.27 g/mol
LogP4.68
Rot. Bonds12

About 3-(2-bromo-1-butoxyethoxy)oct-1-ene

3-(2-bromo-1-butoxyethoxy)oct-1-ene (PubChem CID 11243716) has the molecular formula C14H27BrO2 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-(2-bromo-1-butoxyethoxy)oct-1-ene.

Molecular Properties

Compound Name3-(2-bromo-1-butoxyethoxy)oct-1-ene
PubChem CID11243716
Molecular FormulaC14H27BrO2
Molecular Weight307.27 g/mol
Exact Mass306.12
IUPAC Name3-(2-bromo-1-butoxyethoxy)oct-1-ene
SMILESC=CC(CCCCC)OC(CBr)OCCCC
InChIInChI=1S/C14H27BrO2/c1-4-7-9-10-13(6-3)17-14(12-15)16-11-8-5-2/h6,13-14H,3-5,7-12H2,1-2H3
InChIKeyRRHVCYHQYURTBB-UHFFFAOYSA-N
XLogP4.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 54.68
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-1-butoxyethoxy)oct-1-ene?
The IUPAC name of 3-(2-bromo-1-butoxyethoxy)oct-1-ene (CID 11243716) is 3-(2-bromo-1-butoxyethoxy)oct-1-ene.
What is the SMILES notation for 3-(2-bromo-1-butoxyethoxy)oct-1-ene?
The canonical SMILES for 3-(2-bromo-1-butoxyethoxy)oct-1-ene is C=CC(CCCCC)OC(CBr)OCCCC.
What is the InChIKey of 3-(2-bromo-1-butoxyethoxy)oct-1-ene?
The InChIKey is RRHVCYHQYURTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27BrO2/c1-4-7-9-10-13(6-3)17-14(12-15)16-11-8-5-2/h6,13-14H,3-5,7-12H2,1-2H3.
What are the key properties of 3-(2-bromo-1-butoxyethoxy)oct-1-ene?
3-(2-bromo-1-butoxyethoxy)oct-1-ene has a molecular weight of 307.27 g/mol, XLogP of 4.68, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-1-butoxyethoxy)oct-1-ene is sourced from PubChem (CID 11243716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).