(E)-1-bromo-4-methoxybut-2-ene

C5H9BrO — CID 13147004

IUPAC(E)-1-bromo-4-methoxybut-2-ene
SMILESCOC/C=C/CBr
InChIInChI=1S/C5H9BrO/c1-7-5-3-2-4-6/h2-3H,4-5H2,1H3/b3-2+
InChIKeyZVVCKMQQESDUNA-NSCUHMNNSA-N
MW165.03 g/mol
LogP1.58
Rot. Bonds3

About (E)-1-bromo-4-methoxybut-2-ene

(E)-1-bromo-4-methoxybut-2-ene (PubChem CID 13147004) has the molecular formula C5H9BrO and a molecular weight of 165.03 g/mol. Its IUPAC name is (E)-1-bromo-4-methoxybut-2-ene.

Molecular Properties

Compound Name(E)-1-bromo-4-methoxybut-2-ene
PubChem CID13147004
Molecular FormulaC5H9BrO
Molecular Weight165.03 g/mol
Exact Mass163.98
IUPAC Name(E)-1-bromo-4-methoxybut-2-ene
SMILESCOC/C=C/CBr
InChIInChI=1S/C5H9BrO/c1-7-5-3-2-4-6/h2-3H,4-5H2,1H3/b3-2+
InChIKeyZVVCKMQQESDUNA-NSCUHMNNSA-N
XLogP1.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.03
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (E)-1-bromo-4-methoxybut-2-ene?
The IUPAC name of (E)-1-bromo-4-methoxybut-2-ene (CID 13147004) is (E)-1-bromo-4-methoxybut-2-ene.
What is the SMILES notation for (E)-1-bromo-4-methoxybut-2-ene?
The canonical SMILES for (E)-1-bromo-4-methoxybut-2-ene is COC/C=C/CBr.
What is the InChIKey of (E)-1-bromo-4-methoxybut-2-ene?
The InChIKey is ZVVCKMQQESDUNA-NSCUHMNNSA-N. The full InChI is InChI=1S/C5H9BrO/c1-7-5-3-2-4-6/h2-3H,4-5H2,1H3/b3-2+.
What are the key properties of (E)-1-bromo-4-methoxybut-2-ene?
(E)-1-bromo-4-methoxybut-2-ene has a molecular weight of 165.03 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-4-methoxybut-2-ene is sourced from PubChem (CID 13147004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).