1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane

C13H21BrO — CID 134889710

IUPAC1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane
SMILESCO/C=C/CCC1CC2CCC1(Br)CC2
InChIInChI=1S/C13H21BrO/c1-15-9-3-2-4-12-10-11-5-7-13(12,14)8-6-11/h3,9,11-12H,2,4-8,10H2,1H3/b9-3+
InChIKeyXTDDIBSBXYIANP-YCRREMRBSA-N
MW273.21 g/mol
LogP4.27
Rot. Bonds4

About 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane

1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane (PubChem CID 134889710) has the molecular formula C13H21BrO and a molecular weight of 273.21 g/mol. Its IUPAC name is 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane
PubChem CID134889710
Molecular FormulaC13H21BrO
Molecular Weight273.21 g/mol
Exact Mass272.08
IUPAC Name1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane
SMILESCO/C=C/CCC1CC2CCC1(Br)CC2
InChIInChI=1S/C13H21BrO/c1-15-9-3-2-4-12-10-11-5-7-13(12,14)8-6-11/h3,9,11-12H,2,4-8,10H2,1H3/b9-3+
InChIKeyXTDDIBSBXYIANP-YCRREMRBSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[3-(4-methoxybut-3-enyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
CID 54240888
2-ethyl-1-methoxybicyclo[2.2.2]octane
CID 13448357
(2R)-1-methoxy-2-prop-2-enylbicyclo[2.2.2]octane
CID 94035038
(1E)-1-methoxyhepta-1,6-diene
CID 19739385
1,8-dimethoxyocta-1,3,5,7-tetraene
CID 163444931
(1R,5S,7S)-7-[(3E)-hexa-3,5-dienyl]-1-prop-1-en-2-ylbicyclo[3.2.1]octane
CID 11085600
(E)-1-methoxyhept-1-ene
CID 11126280
(E)-1-methoxytridec-1-ene
CID 87204968
(E)-1-methoxyoct-1-ene
CID 10964624
(Z)-1-methoxybut-1-ene
CID 5366227
7-methoxyhept-6-en-1-ol
CID 85279707
1-(2-methoxyethenyl)-4-[(E)-pent-1-enyl]cyclohexane
CID 67570226

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane (CID 134889710) is 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane is CO/C=C/CCC1CC2CCC1(Br)CC2.
What is the InChIKey of 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane?
The InChIKey is XTDDIBSBXYIANP-YCRREMRBSA-N. The full InChI is InChI=1S/C13H21BrO/c1-15-9-3-2-4-12-10-11-5-7-13(12,14)8-6-11/h3,9,11-12H,2,4-8,10H2,1H3/b9-3+.
What are the key properties of 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane?
1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane has a molecular weight of 273.21 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-4-methoxybut-3-enyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 134889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).