dimethyl 2-chlorobut-2-enedioate

C6H7ClO4 — CID 29567

IUPACdimethyl 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
InChIKeyVYXGXXYXSAMWBM-UHFFFAOYSA-N
MW178.57 g/mol
LogP0.46
Rot. Bonds2

About dimethyl 2-chlorobut-2-enedioate

dimethyl 2-chlorobut-2-enedioate (PubChem CID 29567) has the molecular formula C6H7ClO4 and a molecular weight of 178.57 g/mol. Its IUPAC name is dimethyl 2-chlorobut-2-enedioate.

Molecular Properties

Compound Namedimethyl 2-chlorobut-2-enedioate
PubChem CID29567
Molecular FormulaC6H7ClO4
Molecular Weight178.57 g/mol
Exact Mass178.00
IUPAC Namedimethyl 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
InChIKeyVYXGXXYXSAMWBM-UHFFFAOYSA-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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Related Compounds

dimethyl 2-methylbut-2-enedioate
CID 12045
azane;dimethyl (E)-2-methylbut-2-enedioate
CID 139366978
methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 72723335
methyl (E)-2-chloro-3-cyanoprop-2-enoate
CID 82253996
dimethyl (Z)-2-methylsulfanylbut-2-enedioate
CID 13115070
dimethyl 2-trimethylsilylbut-2-enedioate
CID 74006532
dimethyl 2-(bromomethyl)but-2-enedioate
CID 54512079
methyl (Z)-2-chlorohex-2-enoate
CID 12547214
dimethyl (E)-2-(ethylamino)but-2-enedioate
CID 20644419
methyl 3-hydroxy-3-methoxyprop-2-enoate
CID 610944
methyl 3-hydroxybut-2-enoate
CID 54691070
dimethyl 2-(1,1-difluoroethyl)but-2-enedioate
CID 123798903

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-chlorobut-2-enedioate?
The IUPAC name of dimethyl 2-chlorobut-2-enedioate (CID 29567) is dimethyl 2-chlorobut-2-enedioate.
What is the SMILES notation for dimethyl 2-chlorobut-2-enedioate?
The canonical SMILES for dimethyl 2-chlorobut-2-enedioate is COC(=O)C=C(Cl)C(=O)OC.
What is the InChIKey of dimethyl 2-chlorobut-2-enedioate?
The InChIKey is VYXGXXYXSAMWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7ClO4/c1-10-5(8)3-4(7)6(9)11-2/h3H,1-2H3.
What are the key properties of dimethyl 2-chlorobut-2-enedioate?
dimethyl 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 2-chlorobut-2-enedioate is sourced from PubChem (CID 29567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).