(E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene

C13H25BrO2 — CID 134937705

IUPAC(E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene
SMILESCCC/C=C/C(OC(CBr)OCC)C(C)C
InChIInChI=1S/C13H25BrO2/c1-5-7-8-9-12(11(3)4)16-13(10-14)15-6-2/h8-9,11-13H,5-7,10H2,1-4H3/b9-8+
InChIKeyXCFVPCPXWRPUBB-CMDGGOBGSA-N
MW293.25 g/mol
LogP4.14
Rot. Bonds9

About (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene

(E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene (PubChem CID 134937705) has the molecular formula C13H25BrO2 and a molecular weight of 293.25 g/mol. Its IUPAC name is (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene.

Molecular Properties

Compound Name(E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene
PubChem CID134937705
Molecular FormulaC13H25BrO2
Molecular Weight293.25 g/mol
Exact Mass292.10
IUPAC Name(E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene
SMILESCCC/C=C/C(OC(CBr)OCC)C(C)C
InChIInChI=1S/C13H25BrO2/c1-5-7-8-9-12(11(3)4)16-13(10-14)15-6-2/h8-9,11-13H,5-7,10H2,1-4H3/b9-8+
InChIKeyXCFVPCPXWRPUBB-CMDGGOBGSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene?
The IUPAC name of (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene (CID 134937705) is (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene.
What is the SMILES notation for (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene?
The canonical SMILES for (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene is CCC/C=C/C(OC(CBr)OCC)C(C)C.
What is the InChIKey of (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene?
The InChIKey is XCFVPCPXWRPUBB-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H25BrO2/c1-5-7-8-9-12(11(3)4)16-13(10-14)15-6-2/h8-9,11-13H,5-7,10H2,1-4H3/b9-8+.
What are the key properties of (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene?
(E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene has a molecular weight of 293.25 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-1-ethoxyethoxy)-2-methyloct-4-ene is sourced from PubChem (CID 134937705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).