diethyl 2-(2-bromoethyl)propanedioate

C9H15BrO4 — CID 19738440

IUPACdiethyl 2-(2-bromoethyl)propanedioate
SMILESCCOC(=O)C(CCBr)C(=O)OCC
InChIInChI=1S/C9H15BrO4/c1-3-13-8(11)7(5-6-10)9(12)14-4-2/h7H,3-6H2,1-2H3
InChIKeyDORYQARRXSUUFM-UHFFFAOYSA-N
MW267.12 g/mol
LogP1.51
Rot. Bonds6

About diethyl 2-(2-bromoethyl)propanedioate

diethyl 2-(2-bromoethyl)propanedioate (PubChem CID 19738440) has the molecular formula C9H15BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is diethyl 2-(2-bromoethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromoethyl)propanedioate
PubChem CID19738440
Molecular FormulaC9H15BrO4
Molecular Weight267.12 g/mol
Exact Mass266.02
IUPAC Namediethyl 2-(2-bromoethyl)propanedioate
SMILESCCOC(=O)C(CCBr)C(=O)OCC
InChIInChI=1S/C9H15BrO4/c1-3-13-8(11)7(5-6-10)9(12)14-4-2/h7H,3-6H2,1-2H3
InChIKeyDORYQARRXSUUFM-UHFFFAOYSA-N
XLogP1.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(8-bromooctyl)propanedioate
CID 12709136
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
ethyl 2-acetyl-8-bromooctanoate
CID 21429321
ethyl 2-(2-bromoethyl)hexanoate
CID 19911410
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl 2-(2-propoxyethyl)propanedioate
CID 106454926
diethyl 2-(iodomethyl)propanedioate
CID 71339629
diethyl 2-(4-bromopent-4-enyl)propanedioate
CID 139257229
diethyl 2-(2-pyrrol-1-ylethyl)propanedioate
CID 10848480
diethyl 2-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]propanedioate
CID 25178903
diethyl 2-(3-chloropentyl)propanedioate
CID 139991355
ethyl 2-ethylperoxycarbonylpentanoate
CID 174863667

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromoethyl)propanedioate?
The IUPAC name of diethyl 2-(2-bromoethyl)propanedioate (CID 19738440) is diethyl 2-(2-bromoethyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-bromoethyl)propanedioate?
The canonical SMILES for diethyl 2-(2-bromoethyl)propanedioate is CCOC(=O)C(CCBr)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromoethyl)propanedioate?
The InChIKey is DORYQARRXSUUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrO4/c1-3-13-8(11)7(5-6-10)9(12)14-4-2/h7H,3-6H2,1-2H3.
What are the key properties of diethyl 2-(2-bromoethyl)propanedioate?
diethyl 2-(2-bromoethyl)propanedioate has a molecular weight of 267.12 g/mol, XLogP of 1.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromoethyl)propanedioate is sourced from PubChem (CID 19738440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).