2-bromo-3,3-diethoxyprop-1-ene

C7H13BrO2 — CID 11805934

IUPAC2-bromo-3,3-diethoxyprop-1-ene
SMILESC=C(Br)C(OCC)OCC
InChIInChI=1S/C7H13BrO2/c1-4-9-7(6(3)8)10-5-2/h7H,3-5H2,1-2H3
InChIKeyVQLKZHRHQPEXFT-UHFFFAOYSA-N
MW209.08 g/mol
LogP2.29
Rot. Bonds5

About 2-bromo-3,3-diethoxyprop-1-ene

2-bromo-3,3-diethoxyprop-1-ene (PubChem CID 11805934) has the molecular formula C7H13BrO2 and a molecular weight of 209.08 g/mol. Its IUPAC name is 2-bromo-3,3-diethoxyprop-1-ene.

Molecular Properties

Compound Name2-bromo-3,3-diethoxyprop-1-ene
PubChem CID11805934
Molecular FormulaC7H13BrO2
Molecular Weight209.08 g/mol
Exact Mass208.01
IUPAC Name2-bromo-3,3-diethoxyprop-1-ene
SMILESC=C(Br)C(OCC)OCC
InChIInChI=1S/C7H13BrO2/c1-4-9-7(6(3)8)10-5-2/h7H,3-5H2,1-2H3
InChIKeyVQLKZHRHQPEXFT-UHFFFAOYSA-N
XLogP2.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.08
LogP ≤ 52.29
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 2-bromo-3,3-diethoxyprop-1-ene?
The IUPAC name of 2-bromo-3,3-diethoxyprop-1-ene (CID 11805934) is 2-bromo-3,3-diethoxyprop-1-ene.
What is the SMILES notation for 2-bromo-3,3-diethoxyprop-1-ene?
The canonical SMILES for 2-bromo-3,3-diethoxyprop-1-ene is C=C(Br)C(OCC)OCC.
What is the InChIKey of 2-bromo-3,3-diethoxyprop-1-ene?
The InChIKey is VQLKZHRHQPEXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BrO2/c1-4-9-7(6(3)8)10-5-2/h7H,3-5H2,1-2H3.
What are the key properties of 2-bromo-3,3-diethoxyprop-1-ene?
2-bromo-3,3-diethoxyprop-1-ene has a molecular weight of 209.08 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,3-diethoxyprop-1-ene is sourced from PubChem (CID 11805934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).