dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate

C8H11ClO4 — CID 20502830

IUPACdimethyl (Z)-2-chloro-3-ethylbut-2-enedioate
SMILESCC/C(C(=O)OC)=C(/Cl)C(=O)OC
InChIInChI=1S/C8H11ClO4/c1-4-5(7(10)12-2)6(9)8(11)13-3/h4H2,1-3H3/b6-5-
InChIKeyKBVUZINIZALVCO-WAYWQWQTSA-N
MW206.62 g/mol
LogP1.24
Rot. Bonds3

About dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate

dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate (PubChem CID 20502830) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-chloro-3-ethylbut-2-enedioate
PubChem CID20502830
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Namedimethyl (Z)-2-chloro-3-ethylbut-2-enedioate
SMILESCC/C(C(=O)OC)=C(/Cl)C(=O)OC
InChIInChI=1S/C8H11ClO4/c1-4-5(7(10)12-2)6(9)8(11)13-3/h4H2,1-3H3/b6-5-
InChIKeyKBVUZINIZALVCO-WAYWQWQTSA-N
XLogP1.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate?
The IUPAC name of dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate (CID 20502830) is dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate is CC/C(C(=O)OC)=C(/Cl)C(=O)OC.
What is the InChIKey of dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate?
The InChIKey is KBVUZINIZALVCO-WAYWQWQTSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-4-5(7(10)12-2)6(9)8(11)13-3/h4H2,1-3H3/b6-5-.
What are the key properties of dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate?
dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate has a molecular weight of 206.62 g/mol, XLogP of 1.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-chloro-3-ethylbut-2-enedioate is sourced from PubChem (CID 20502830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).