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

C7H13BrO — CID 20736856

IUPAC(E)-1-bromo-4-propoxybut-2-ene
SMILESCCCOC/C=C/CBr
InChIInChI=1S/C7H13BrO/c1-2-6-9-7-4-3-5-8/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyCXPOUZWWUTWBHQ-ONEGZZNKSA-N
MW193.08 g/mol
LogP2.36
Rot. Bonds5

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

(E)-1-bromo-4-propoxybut-2-ene (PubChem CID 20736856) has the molecular formula C7H13BrO and a molecular weight of 193.08 g/mol. Its IUPAC name is (E)-1-bromo-4-propoxybut-2-ene.

Molecular Properties

Compound Name(E)-1-bromo-4-propoxybut-2-ene
PubChem CID20736856
Molecular FormulaC7H13BrO
Molecular Weight193.08 g/mol
Exact Mass192.01
IUPAC Name(E)-1-bromo-4-propoxybut-2-ene
SMILESCCCOC/C=C/CBr
InChIInChI=1S/C7H13BrO/c1-2-6-9-7-4-3-5-8/h3-4H,2,5-7H2,1H3/b4-3+
InChIKeyCXPOUZWWUTWBHQ-ONEGZZNKSA-N
XLogP2.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.08
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (E)-1-bromo-4-propoxybut-2-ene?
The IUPAC name of (E)-1-bromo-4-propoxybut-2-ene (CID 20736856) is (E)-1-bromo-4-propoxybut-2-ene.
What is the SMILES notation for (E)-1-bromo-4-propoxybut-2-ene?
The canonical SMILES for (E)-1-bromo-4-propoxybut-2-ene is CCCOC/C=C/CBr.
What is the InChIKey of (E)-1-bromo-4-propoxybut-2-ene?
The InChIKey is CXPOUZWWUTWBHQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H13BrO/c1-2-6-9-7-4-3-5-8/h3-4H,2,5-7H2,1H3/b4-3+.
What are the key properties of (E)-1-bromo-4-propoxybut-2-ene?
(E)-1-bromo-4-propoxybut-2-ene has a molecular weight of 193.08 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-bromo-4-propoxybut-2-ene is sourced from PubChem (CID 20736856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).