diethyl (4R)-2,4-dibromopentanedioate

C9H14Br2O4 — CID 134836736

IUPACdiethyl (4R)-2,4-dibromopentanedioate
SMILESCCOC(=O)C(Br)C[C@@H](Br)C(=O)OCC
InChIInChI=1S/C9H14Br2O4/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h6-7H,3-5H2,1-2H3/t6-,7?/m1/s1
InChIKeyDUSLEJGELFKEAS-ULUSZKPHSA-N
MW346.02 g/mol
LogP2.03
Rot. Bonds6

About diethyl (4R)-2,4-dibromopentanedioate

diethyl (4R)-2,4-dibromopentanedioate (PubChem CID 134836736) has the molecular formula C9H14Br2O4 and a molecular weight of 346.02 g/mol. Its IUPAC name is diethyl (4R)-2,4-dibromopentanedioate.

Molecular Properties

Compound Namediethyl (4R)-2,4-dibromopentanedioate
PubChem CID134836736
Molecular FormulaC9H14Br2O4
Molecular Weight346.02 g/mol
Exact Mass343.93
IUPAC Namediethyl (4R)-2,4-dibromopentanedioate
SMILESCCOC(=O)C(Br)C[C@@H](Br)C(=O)OCC
InChIInChI=1S/C9H14Br2O4/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h6-7H,3-5H2,1-2H3/t6-,7?/m1/s1
InChIKeyDUSLEJGELFKEAS-ULUSZKPHSA-N
XLogP2.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.02
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (4R)-2,4-dibromopentanedioate?
The IUPAC name of diethyl (4R)-2,4-dibromopentanedioate (CID 134836736) is diethyl (4R)-2,4-dibromopentanedioate.
What is the SMILES notation for diethyl (4R)-2,4-dibromopentanedioate?
The canonical SMILES for diethyl (4R)-2,4-dibromopentanedioate is CCOC(=O)C(Br)C[C@@H](Br)C(=O)OCC.
What is the InChIKey of diethyl (4R)-2,4-dibromopentanedioate?
The InChIKey is DUSLEJGELFKEAS-ULUSZKPHSA-N. The full InChI is InChI=1S/C9H14Br2O4/c1-3-14-8(12)6(10)5-7(11)9(13)15-4-2/h6-7H,3-5H2,1-2H3/t6-,7?/m1/s1.
What are the key properties of diethyl (4R)-2,4-dibromopentanedioate?
diethyl (4R)-2,4-dibromopentanedioate has a molecular weight of 346.02 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4R)-2,4-dibromopentanedioate is sourced from PubChem (CID 134836736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).