2-(bromomethyl)-3,3-diethoxypropanal

C8H15BrO3 — CID 70700528

IUPAC2-(bromomethyl)-3,3-diethoxypropanal
SMILESCCOC(OCC)C(C=O)CBr
InChIInChI=1S/C8H15BrO3/c1-3-11-8(12-4-2)7(5-9)6-10/h6-8H,3-5H2,1-2H3
InChIKeySKCXVXRCRRNZPL-UHFFFAOYSA-N
MW239.11 g/mol
LogP1.60
Rot. Bonds7

About 2-(bromomethyl)-3,3-diethoxypropanal

2-(bromomethyl)-3,3-diethoxypropanal (PubChem CID 70700528) has the molecular formula C8H15BrO3 and a molecular weight of 239.11 g/mol. Its IUPAC name is 2-(bromomethyl)-3,3-diethoxypropanal.

Molecular Properties

Compound Name2-(bromomethyl)-3,3-diethoxypropanal
PubChem CID70700528
Molecular FormulaC8H15BrO3
Molecular Weight239.11 g/mol
Exact Mass238.02
IUPAC Name2-(bromomethyl)-3,3-diethoxypropanal
SMILESCCOC(OCC)C(C=O)CBr
InChIInChI=1S/C8H15BrO3/c1-3-11-8(12-4-2)7(5-9)6-10/h6-8H,3-5H2,1-2H3
InChIKeySKCXVXRCRRNZPL-UHFFFAOYSA-N
XLogP1.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.11
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(bromomethyl)-3,3-diethoxypropanal?
The IUPAC name of 2-(bromomethyl)-3,3-diethoxypropanal (CID 70700528) is 2-(bromomethyl)-3,3-diethoxypropanal.
What is the SMILES notation for 2-(bromomethyl)-3,3-diethoxypropanal?
The canonical SMILES for 2-(bromomethyl)-3,3-diethoxypropanal is CCOC(OCC)C(C=O)CBr.
What is the InChIKey of 2-(bromomethyl)-3,3-diethoxypropanal?
The InChIKey is SKCXVXRCRRNZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BrO3/c1-3-11-8(12-4-2)7(5-9)6-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 2-(bromomethyl)-3,3-diethoxypropanal?
2-(bromomethyl)-3,3-diethoxypropanal has a molecular weight of 239.11 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3,3-diethoxypropanal is sourced from PubChem (CID 70700528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).