5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde

C8H10Br4O3 — CID 174444806

IUPAC5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde
SMILESCC1(CCBr)OC(C(Br)(Br)Br)OC1C=O
InChIInChI=1S/C8H10Br4O3/c1-7(2-3-9)5(4-13)14-6(15-7)8(10,11)12/h4-6H,2-3H2,1H3
InChIKeyIRVPWPUQAFRUKJ-UHFFFAOYSA-N
MW473.78 g/mol
LogP3.31
Rot. Bonds3

About 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde

5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde (PubChem CID 174444806) has the molecular formula C8H10Br4O3 and a molecular weight of 473.78 g/mol. Its IUPAC name is 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde.

Molecular Properties

Compound Name5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde
PubChem CID174444806
Molecular FormulaC8H10Br4O3
Molecular Weight473.78 g/mol
Exact Mass469.74
IUPAC Name5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde
SMILESCC1(CCBr)OC(C(Br)(Br)Br)OC1C=O
InChIInChI=1S/C8H10Br4O3/c1-7(2-3-9)5(4-13)14-6(15-7)8(10,11)12/h4-6H,2-3H2,1H3
InChIKeyIRVPWPUQAFRUKJ-UHFFFAOYSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.78
LogP ≤ 53.31
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'}

Analyze 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde?
The IUPAC name of 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde (CID 174444806) is 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde.
What is the SMILES notation for 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde?
The canonical SMILES for 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde is CC1(CCBr)OC(C(Br)(Br)Br)OC1C=O.
What is the InChIKey of 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde?
The InChIKey is IRVPWPUQAFRUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Br4O3/c1-7(2-3-9)5(4-13)14-6(15-7)8(10,11)12/h4-6H,2-3H2,1H3.
What are the key properties of 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde?
5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde has a molecular weight of 473.78 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethyl)-5-methyl-2-(tribromomethyl)-1,3-dioxolane-4-carbaldehyde is sourced from PubChem (CID 174444806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).