diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate

C12H19BrO5 — CID 12709524

IUPACdiethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(C)(C)CBr
InChIInChI=1S/C12H19BrO5/c1-5-17-10(15)8(11(16)18-6-2)9(14)12(3,4)7-13/h8H,5-7H2,1-4H3
InChIKeyYWXFQAFDFORHMW-UHFFFAOYSA-N
MW323.18 g/mol
LogP1.72
Rot. Bonds7

About diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate

diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate (PubChem CID 12709524) has the molecular formula C12H19BrO5 and a molecular weight of 323.18 g/mol. Its IUPAC name is diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate
PubChem CID12709524
Molecular FormulaC12H19BrO5
Molecular Weight323.18 g/mol
Exact Mass322.04
IUPAC Namediethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C(C)(C)CBr
InChIInChI=1S/C12H19BrO5/c1-5-17-10(15)8(11(16)18-6-2)9(14)12(3,4)7-13/h8H,5-7H2,1-4H3
InChIKeyYWXFQAFDFORHMW-UHFFFAOYSA-N
XLogP1.72
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 2-bromo-4,4-dimethyl-3-oxopentanoate
CID 13015596
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl (2S)-3-bromo-2-methylpropanoate
CID 12730420
diethyl 2-butanoylpropanedioate
CID 13467795
ethyl (2R)-2,3,3-trimethylbutanoate
CID 59132263
tetraethyl (E)-2,5-dioxohex-3-ene-1,1,6,6-tetracarboxylate
CID 6371360
diethyl 2-[(1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 139622070
ethyl 2-bromo-2-hydroxyacetate
CID 57173380
ethyl (2R)-2-bromopropanoate
CID 7003709
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101
ethyl 3,3-dimethyl-2-propan-2-ylbutanoate
CID 523552
diethyl 2-(2-bromoethyl)propanedioate
CID 19738440

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate?
The IUPAC name of diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate (CID 12709524) is diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate?
The canonical SMILES for diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C(C)(C)CBr.
What is the InChIKey of diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate?
The InChIKey is YWXFQAFDFORHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO5/c1-5-17-10(15)8(11(16)18-6-2)9(14)12(3,4)7-13/h8H,5-7H2,1-4H3.
What are the key properties of diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate?
diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate has a molecular weight of 323.18 g/mol, XLogP of 1.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-bromo-2,2-dimethylpropanoyl)propanedioate is sourced from PubChem (CID 12709524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).