dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate

C9H13BrO4 — CID 101367116

IUPACdimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate
SMILES[2H]C([2H])(C(=C)Br)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H13BrO4/c1-6(10)5-9(2,7(11)13-3)8(12)14-4/h1,5H2,2-4H3/i5D2
InChIKeyXXDATWJZPMDHRV-BFWBPSQCSA-N
MW267.12 g/mol
LogP1.64
Rot. Bonds4

About dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate

dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate (PubChem CID 101367116) has the molecular formula C9H13BrO4 and a molecular weight of 267.12 g/mol. Its IUPAC name is dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate
PubChem CID101367116
Molecular FormulaC9H13BrO4
Molecular Weight267.12 g/mol
Exact Mass266.01
IUPAC Namedimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate
SMILES[2H]C([2H])(C(=C)Br)C(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H13BrO4/c1-6(10)5-9(2,7(11)13-3)8(12)14-4/h1,5H2,2-4H3/i5D2
InChIKeyXXDATWJZPMDHRV-BFWBPSQCSA-N
XLogP1.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
CID 102398253
1-O-tert-butyl 2-O,2-O-dimethyl 4-bromopent-4-ene-1,2,2-tricarboxylate
CID 11122076
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
methyl (2R)-2-hydroxy-2,4-dimethylpent-4-enoate
CID 177459187
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl (4R)-4-deuterio-4-methoxy-2,2,3,3-tetramethylbutanoate
CID 118260295
methyl 3-amino-2-bromo-2-methylpropanoate
CID 175431488
methyl (2S)-2-(2-bromoprop-2-enylamino)-3,3-dimethylbutanoate
CID 84591628
2-[(1-hydroxycyclopentyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899466
methyl (2R)-2-amino-2-bromopropanoate
CID 87903437

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate?
The IUPAC name of dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate (CID 101367116) is dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate.
What is the SMILES notation for dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate?
The canonical SMILES for dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate is [2H]C([2H])(C(=C)Br)C(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate?
The InChIKey is XXDATWJZPMDHRV-BFWBPSQCSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-6(10)5-9(2,7(11)13-3)8(12)14-4/h1,5H2,2-4H3/i5D2.
What are the key properties of dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate?
dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate has a molecular weight of 267.12 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromo-1,1-dideuterioprop-2-enyl)-2-methylpropanedioate is sourced from PubChem (CID 101367116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).