dimethyl (2E)-2-(bromomethylidene)pentanedioate

C8H11BrO4 — CID 11776917

IUPACdimethyl (2E)-2-(bromomethylidene)pentanedioate
SMILESCOC(=O)CC/C(=C\Br)C(=O)OC
InChIInChI=1S/C8H11BrO4/c1-12-7(10)4-3-6(5-9)8(11)13-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyJBZLMLFYOAYMTI-AATRIKPKSA-N
MW251.08 g/mol
LogP1.39
Rot. Bonds4

About dimethyl (2E)-2-(bromomethylidene)pentanedioate

dimethyl (2E)-2-(bromomethylidene)pentanedioate (PubChem CID 11776917) has the molecular formula C8H11BrO4 and a molecular weight of 251.08 g/mol. Its IUPAC name is dimethyl (2E)-2-(bromomethylidene)pentanedioate.

Molecular Properties

Compound Namedimethyl (2E)-2-(bromomethylidene)pentanedioate
PubChem CID11776917
Molecular FormulaC8H11BrO4
Molecular Weight251.08 g/mol
Exact Mass249.98
IUPAC Namedimethyl (2E)-2-(bromomethylidene)pentanedioate
SMILESCOC(=O)CC/C(=C\Br)C(=O)OC
InChIInChI=1S/C8H11BrO4/c1-12-7(10)4-3-6(5-9)8(11)13-2/h5H,3-4H2,1-2H3/b6-5+
InChIKeyJBZLMLFYOAYMTI-AATRIKPKSA-N
XLogP1.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.08
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-oxopentanedioate
CID 25775
dimethyl 2-oxo(1,2,3,4,5-13C5)pentanedioate
CID 134715323
dimethyl (E)-2-methyl-8-oxoundec-2-enedioate
CID 102516391
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl pentanedioate;hydrochloride
CID 175168861
dimethyl dotriacontanedioate
CID 14325565
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;stannane
CID 173290076
iodomethane;4-methoxy-4-oxobutanoic acid
CID 87985757
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl (2Z,5Z)-2,5-bis(dimethylaminomethylidene)hexanedioate
CID 177404610

Frequently Asked Questions

What is the IUPAC name of dimethyl (2E)-2-(bromomethylidene)pentanedioate?
The IUPAC name of dimethyl (2E)-2-(bromomethylidene)pentanedioate (CID 11776917) is dimethyl (2E)-2-(bromomethylidene)pentanedioate.
What is the SMILES notation for dimethyl (2E)-2-(bromomethylidene)pentanedioate?
The canonical SMILES for dimethyl (2E)-2-(bromomethylidene)pentanedioate is COC(=O)CC/C(=C\Br)C(=O)OC.
What is the InChIKey of dimethyl (2E)-2-(bromomethylidene)pentanedioate?
The InChIKey is JBZLMLFYOAYMTI-AATRIKPKSA-N. The full InChI is InChI=1S/C8H11BrO4/c1-12-7(10)4-3-6(5-9)8(11)13-2/h5H,3-4H2,1-2H3/b6-5+.
What are the key properties of dimethyl (2E)-2-(bromomethylidene)pentanedioate?
dimethyl (2E)-2-(bromomethylidene)pentanedioate has a molecular weight of 251.08 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2E)-2-(bromomethylidene)pentanedioate is sourced from PubChem (CID 11776917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).