dimethyl (E)-2-chlorobut-2-enedioate

C6H7ClO4 — CID 6433737

IUPACdimethyl (E)-2-chlorobut-2-enedioate
SMILESCOC(=O)/C=C(/Cl)C(=O)OC
InChIInChI=1S/C6H7ClO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+
InChIKeyVYXGXXYXSAMWBM-ONEGZZNKSA-N
MW178.57 g/mol
LogP0.46
Rot. Bonds2

About dimethyl (E)-2-chlorobut-2-enedioate

dimethyl (E)-2-chlorobut-2-enedioate (PubChem CID 6433737) has the molecular formula C6H7ClO4 and a molecular weight of 178.57 g/mol. Its IUPAC name is dimethyl (E)-2-chlorobut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-chlorobut-2-enedioate
PubChem CID6433737
Molecular FormulaC6H7ClO4
Molecular Weight178.57 g/mol
Exact Mass178.00
IUPAC Namedimethyl (E)-2-chlorobut-2-enedioate
SMILESCOC(=O)/C=C(/Cl)C(=O)OC
InChIInChI=1S/C6H7ClO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+
InChIKeyVYXGXXYXSAMWBM-ONEGZZNKSA-N
XLogP0.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.57
LogP ≤ 50.46
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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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-chlorobut-2-enedioate?
The IUPAC name of dimethyl (E)-2-chlorobut-2-enedioate (CID 6433737) is dimethyl (E)-2-chlorobut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-chlorobut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-chlorobut-2-enedioate is COC(=O)/C=C(/Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-chlorobut-2-enedioate?
The InChIKey is VYXGXXYXSAMWBM-ONEGZZNKSA-N. The full InChI is InChI=1S/C6H7ClO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3/b4-3+.
What are the key properties of dimethyl (E)-2-chlorobut-2-enedioate?
dimethyl (E)-2-chlorobut-2-enedioate has a molecular weight of 178.57 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-chlorobut-2-enedioate is sourced from PubChem (CID 6433737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).