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

C8H11ClO4 — CID 88732266

IUPACdimethyl (E)-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-AATRIKPKSA-N
MW206.62 g/mol
LogP1.24
Rot. Bonds3

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

dimethyl (E)-2-chloro-3-ethylbut-2-enedioate (PubChem CID 88732266) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is dimethyl (E)-2-chloro-3-ethylbut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-chloro-3-ethylbut-2-enedioate
PubChem CID88732266
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Namedimethyl (E)-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-AATRIKPKSA-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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-chloro-3-ethylbut-2-enedioate?
The IUPAC name of dimethyl (E)-2-chloro-3-ethylbut-2-enedioate (CID 88732266) is dimethyl (E)-2-chloro-3-ethylbut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-chloro-3-ethylbut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-chloro-3-ethylbut-2-enedioate is CC/C(C(=O)OC)=C(\Cl)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-chloro-3-ethylbut-2-enedioate?
The InChIKey is KBVUZINIZALVCO-AATRIKPKSA-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 (E)-2-chloro-3-ethylbut-2-enedioate?
dimethyl (E)-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 (E)-2-chloro-3-ethylbut-2-enedioate is sourced from PubChem (CID 88732266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).