diethyl 2,2-dibromopentanedioate

C9H14Br2O4 — CID 54436079

IUPACdiethyl 2,2-dibromopentanedioate
SMILESCCOC(=O)CCC(Br)(Br)C(=O)OCC
InChIInChI=1S/C9H14Br2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h3-6H2,1-2H3
InChIKeyWKULSORMGPBLDH-UHFFFAOYSA-N
MW346.02 g/mol
LogP2.38
Rot. Bonds6

About diethyl 2,2-dibromopentanedioate

diethyl 2,2-dibromopentanedioate (PubChem CID 54436079) has the molecular formula C9H14Br2O4 and a molecular weight of 346.02 g/mol. Its IUPAC name is diethyl 2,2-dibromopentanedioate.

Molecular Properties

Compound Namediethyl 2,2-dibromopentanedioate
PubChem CID54436079
Molecular FormulaC9H14Br2O4
Molecular Weight346.02 g/mol
Exact Mass343.93
IUPAC Namediethyl 2,2-dibromopentanedioate
SMILESCCOC(=O)CCC(Br)(Br)C(=O)OCC
InChIInChI=1S/C9H14Br2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h3-6H2,1-2H3
InChIKeyWKULSORMGPBLDH-UHFFFAOYSA-N
XLogP2.38
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 ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
ethyl 2,2-dibromobutanoate
CID 11265786
diethyl (2R)-2-acetyl-2-aminopentanedioate
CID 139979489
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
ethyl 5-amino-4,4-difluoro-5-oxopentanoate
CID 86647023
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
CID 15093646
ethyl 4,4-diethoxypentanoate
CID 523027
diethyl 2-methyl-2-nitropentanedioate
CID 10060515
triethyl 3-diethoxyphosphorylpentane-1,3,5-tricarboxylate
CID 15811792
ethyl 5-acetyl-5-bromo-6-oxoheptanoate
CID 24770456

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-dibromopentanedioate?
The IUPAC name of diethyl 2,2-dibromopentanedioate (CID 54436079) is diethyl 2,2-dibromopentanedioate.
What is the SMILES notation for diethyl 2,2-dibromopentanedioate?
The canonical SMILES for diethyl 2,2-dibromopentanedioate is CCOC(=O)CCC(Br)(Br)C(=O)OCC.
What is the InChIKey of diethyl 2,2-dibromopentanedioate?
The InChIKey is WKULSORMGPBLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14Br2O4/c1-3-14-7(12)5-6-9(10,11)8(13)15-4-2/h3-6H2,1-2H3.
What are the key properties of diethyl 2,2-dibromopentanedioate?
diethyl 2,2-dibromopentanedioate has a molecular weight of 346.02 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-dibromopentanedioate is sourced from PubChem (CID 54436079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).