dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate

C9H13BrO4 — CID 174684874

IUPACdimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(/CCBr)C(=O)OC
InChIInChI=1S/C9H13BrO4/c1-6(8(11)13-2)7(4-5-10)9(12)14-3/h4-5H2,1-3H3/b7-6-
InChIKeyHKYARTXCMDRHIJ-SREVYHEPSA-N
MW265.10 g/mol
LogP1.43
Rot. Bonds4

About dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate

dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate (PubChem CID 174684874) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate
PubChem CID174684874
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Namedimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate
SMILESCOC(=O)/C(C)=C(/CCBr)C(=O)OC
InChIInChI=1S/C9H13BrO4/c1-6(8(11)13-2)7(4-5-10)9(12)14-3/h4-5H2,1-3H3/b7-6-
InChIKeyHKYARTXCMDRHIJ-SREVYHEPSA-N
XLogP1.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate (CID 174684874) is dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate is COC(=O)/C(C)=C(/CCBr)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate?
The InChIKey is HKYARTXCMDRHIJ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13BrO4/c1-6(8(11)13-2)7(4-5-10)9(12)14-3/h4-5H2,1-3H3/b7-6-.
What are the key properties of dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate?
dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate has a molecular weight of 265.10 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2-bromoethyl)-3-methylbut-2-enedioate is sourced from PubChem (CID 174684874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).