1-bromo-3,3-dimethoxyprop-1-ene

C5H9BrO2 — CID 57312113

IUPAC1-bromo-3,3-dimethoxyprop-1-ene
SMILESCOC(C=CBr)OC
InChIInChI=1S/C5H9BrO2/c1-7-5(8-2)3-4-6/h3-5H,1-2H3
InChIKeyHLQBXSIJJDGHEB-UHFFFAOYSA-N
MW181.03 g/mol
LogP1.51
Rot. Bonds3

About 1-bromo-3,3-dimethoxyprop-1-ene

1-bromo-3,3-dimethoxyprop-1-ene (PubChem CID 57312113) has the molecular formula C5H9BrO2 and a molecular weight of 181.03 g/mol. Its IUPAC name is 1-bromo-3,3-dimethoxyprop-1-ene.

Molecular Properties

Compound Name1-bromo-3,3-dimethoxyprop-1-ene
PubChem CID57312113
Molecular FormulaC5H9BrO2
Molecular Weight181.03 g/mol
Exact Mass179.98
IUPAC Name1-bromo-3,3-dimethoxyprop-1-ene
SMILESCOC(C=CBr)OC
InChIInChI=1S/C5H9BrO2/c1-7-5(8-2)3-4-6/h3-5H,1-2H3
InChIKeyHLQBXSIJJDGHEB-UHFFFAOYSA-N
XLogP1.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.03
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3-dimethoxyprop-1-ene?
The IUPAC name of 1-bromo-3,3-dimethoxyprop-1-ene (CID 57312113) is 1-bromo-3,3-dimethoxyprop-1-ene.
What is the SMILES notation for 1-bromo-3,3-dimethoxyprop-1-ene?
The canonical SMILES for 1-bromo-3,3-dimethoxyprop-1-ene is COC(C=CBr)OC.
What is the InChIKey of 1-bromo-3,3-dimethoxyprop-1-ene?
The InChIKey is HLQBXSIJJDGHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9BrO2/c1-7-5(8-2)3-4-6/h3-5H,1-2H3.
What are the key properties of 1-bromo-3,3-dimethoxyprop-1-ene?
1-bromo-3,3-dimethoxyprop-1-ene has a molecular weight of 181.03 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-dimethoxyprop-1-ene is sourced from PubChem (CID 57312113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).