dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate

C9H13BrO4 — CID 11334581

IUPACdimethyl 2-(2-bromo-2-methylpropylidene)propanedioate
SMILESCOC(=O)C(=CC(C)(C)Br)C(=O)OC
InChIInChI=1S/C9H13BrO4/c1-9(2,10)5-6(7(11)13-3)8(12)14-4/h5H,1-4H3
InChIKeySDQUPAHRQYCNJM-UHFFFAOYSA-N
MW265.10 g/mol
LogP1.43
Rot. Bonds3

About dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate

dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate (PubChem CID 11334581) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-bromo-2-methylpropylidene)propanedioate
PubChem CID11334581
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Namedimethyl 2-(2-bromo-2-methylpropylidene)propanedioate
SMILESCOC(=O)C(=CC(C)(C)Br)C(=O)OC
InChIInChI=1S/C9H13BrO4/c1-9(2,10)5-6(7(11)13-3)8(12)14-4/h5H,1-4H3
InChIKeySDQUPAHRQYCNJM-UHFFFAOYSA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.43
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate?
The IUPAC name of dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate (CID 11334581) is dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate is COC(=O)C(=CC(C)(C)Br)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate?
The InChIKey is SDQUPAHRQYCNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-9(2,10)5-6(7(11)13-3)8(12)14-4/h5H,1-4H3.
What are the key properties of dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate?
dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate has a molecular weight of 265.10 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-bromo-2-methylpropylidene)propanedioate is sourced from PubChem (CID 11334581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).