dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate

C11H15BrO4 — CID 102143483

IUPACdimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1/C=C/CCBr
InChIInChI=1S/C11H15BrO4/c1-15-9(13)11(10(14)16-2)7-8(11)5-3-4-6-12/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyWEJCEOZOAMCOLP-HWKANZROSA-N
MW291.14 g/mol
LogP1.68
Rot. Bonds5

About dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate (PubChem CID 102143483) has the molecular formula C11H15BrO4 and a molecular weight of 291.14 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate
PubChem CID102143483
Molecular FormulaC11H15BrO4
Molecular Weight291.14 g/mol
Exact Mass290.02
IUPAC Namedimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1/C=C/CCBr
InChIInChI=1S/C11H15BrO4/c1-15-9(13)11(10(14)16-2)7-8(11)5-3-4-6-12/h3,5,8H,4,6-7H2,1-2H3/b5-3+
InChIKeyWEJCEOZOAMCOLP-HWKANZROSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 51.68
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-dodec-1-enyl]cyclopropane-1,1-dicarboxylate
CID 102143482
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
dimethyl 2-[(E)-4,4-dimethyl-3-oxooct-1-enyl]cyclopropane-1,1-dicarboxylate
CID 21328860
dimethyl 2-[(E)-3-iodoprop-1-enyl]cyclopentane-1,1-dicarboxylate
CID 10545919
methyl 6-bromohex-3-enoate
CID 54416291
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
potassium;sodium;cis-methyl (1R,2R)-1-carbamoyl-2-ethenylcyclopropane-1-carboxylate;(E)-1,4-dibromobut-2-ene;dimethyl propanedioate;methanol;methanolate;acetate
CID 160933751
trans-dimethyl (1S,2S)-1-(bromomethyl)cyclopropane-1,2-dicarboxylate
CID 131844843
methyl 1-(bromomethyl)-3,3-difluorocyclobutane-1-carboxylate
CID 146155096
1-O'-(furan-3-ylmethyl) 1-O-methyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 13137097
dimethyl 2-ethenylcyclopentane-1,1-dicarboxylate
CID 10703747
methyl 1-(2-bromoethyl)cyclopentane-1-carboxylate;methyl 1-(2-methylsulfanylethyl)cyclopentane-1-carboxylate
CID 158907172

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate (CID 102143483) is dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1/C=C/CCBr.
What is the InChIKey of dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is WEJCEOZOAMCOLP-HWKANZROSA-N. The full InChI is InChI=1S/C11H15BrO4/c1-15-9(13)11(10(14)16-2)7-8(11)5-3-4-6-12/h3,5,8H,4,6-7H2,1-2H3/b5-3+.
What are the key properties of dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 291.14 g/mol, XLogP of 1.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-bromobut-1-enyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 102143483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).