(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene

C13H25BrO3 — CID 86676460

IUPAC(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene
SMILESCCOC(CCOC/C(C)=C/CCBr)OCC
InChIInChI=1S/C13H25BrO3/c1-4-16-13(17-5-2)8-10-15-11-12(3)7-6-9-14/h7,13H,4-6,8-11H2,1-3H3/b12-7+
InChIKeyMHGFNUSYYIJOBV-KPKJPENVSA-N
MW309.24 g/mol
LogP3.52
Rot. Bonds11

About (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene

(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene (PubChem CID 86676460) has the molecular formula C13H25BrO3 and a molecular weight of 309.24 g/mol. Its IUPAC name is (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene.

Molecular Properties

Compound Name(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene
PubChem CID86676460
Molecular FormulaC13H25BrO3
Molecular Weight309.24 g/mol
Exact Mass308.10
IUPAC Name(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene
SMILESCCOC(CCOC/C(C)=C/CCBr)OCC
InChIInChI=1S/C13H25BrO3/c1-4-16-13(17-5-2)8-10-15-11-12(3)7-6-9-14/h7,13H,4-6,8-11H2,1-3H3/b12-7+
InChIKeyMHGFNUSYYIJOBV-KPKJPENVSA-N
XLogP3.52
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
The IUPAC name of (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene (CID 86676460) is (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene.
What is the SMILES notation for (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
The canonical SMILES for (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene is CCOC(CCOC/C(C)=C/CCBr)OCC.
What is the InChIKey of (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
The InChIKey is MHGFNUSYYIJOBV-KPKJPENVSA-N. The full InChI is InChI=1S/C13H25BrO3/c1-4-16-13(17-5-2)8-10-15-11-12(3)7-6-9-14/h7,13H,4-6,8-11H2,1-3H3/b12-7+.
What are the key properties of (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene?
(E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene has a molecular weight of 309.24 g/mol, XLogP of 3.52, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-bromo-1-(3,3-diethoxypropoxy)-2-methylpent-2-ene is sourced from PubChem (CID 86676460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).