tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate

C15H22Br2O8 — CID 14932665

IUPACtetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(Br)(CC(Br)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22Br2O8/c1-5-22-10(18)14(16,11(19)23-6-2)9-15(17,12(20)24-7-3)13(21)25-8-4/h5-9H2,1-4H3
InChIKeyWWRJFRXAXDRVOF-UHFFFAOYSA-N
MW490.14 g/mol
LogP1.90
Rot. Bonds10

About tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate

tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate (PubChem CID 14932665) has the molecular formula C15H22Br2O8 and a molecular weight of 490.14 g/mol. Its IUPAC name is tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
PubChem CID14932665
Molecular FormulaC15H22Br2O8
Molecular Weight490.14 g/mol
Exact Mass487.97
IUPAC Nametetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
SMILESCCOC(=O)C(Br)(CC(Br)(C(=O)OCC)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C15H22Br2O8/c1-5-22-10(18)14(16,11(19)23-6-2)9-15(17,12(20)24-7-3)13(21)25-8-4/h5-9H2,1-4H3
InChIKeyWWRJFRXAXDRVOF-UHFFFAOYSA-N
XLogP1.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.14
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-dibromobutanoate
CID 11265786
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
diethyl 2-bromo-2-[(3,5-dimethylphenyl)methyl]propanedioate
CID 175600012
ethyl 3,3,3-tribromo-2-hydroxy-2-methylpropanoate
CID 14848524
ethyl (2S)-2-bromo-2-methyl-3-oxobutanoate
CID 101364312
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl 2,3-dibromo-3-hydroxy-2-methylpropanoate
CID 175032866
tetraethyl 1-bromo-2-ethoxyethane-1,1,2,2-tetracarboxylate
CID 71337466
ethyl 5-amino-2-bromo-2-methylpentanoate
CID 155676836
deuterio(dimethyl)borane;diethyl 2-bromo-2-methylpropanedioate
CID 157428087

Frequently Asked Questions

What is the IUPAC name of tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate (CID 14932665) is tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate is CCOC(=O)C(Br)(CC(Br)(C(=O)OCC)C(=O)OCC)C(=O)OCC.
What is the InChIKey of tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate?
The InChIKey is WWRJFRXAXDRVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22Br2O8/c1-5-22-10(18)14(16,11(19)23-6-2)9-15(17,12(20)24-7-3)13(21)25-8-4/h5-9H2,1-4H3.
What are the key properties of tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate?
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate has a molecular weight of 490.14 g/mol, XLogP of 1.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 14932665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).