bis(2-chloroethyl) (E)-but-2-enedioate

C8H10Cl2O4 — CID 5354185

IUPACbis(2-chloroethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCl)OCCCl
InChIInChI=1S/C8H10Cl2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6H2/b2-1+
InChIKeyNUZFFMJRNXNVCA-OWOJBTEDSA-N
MW241.07 g/mol
LogP1.11
Rot. Bonds6

About bis(2-chloroethyl) (E)-but-2-enedioate

bis(2-chloroethyl) (E)-but-2-enedioate (PubChem CID 5354185) has the molecular formula C8H10Cl2O4 and a molecular weight of 241.07 g/mol. Its IUPAC name is bis(2-chloroethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-chloroethyl) (E)-but-2-enedioate
PubChem CID5354185
Molecular FormulaC8H10Cl2O4
Molecular Weight241.07 g/mol
Exact Mass240.00
IUPAC Namebis(2-chloroethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OCCCl)OCCCl
InChIInChI=1S/C8H10Cl2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6H2/b2-1+
InChIKeyNUZFFMJRNXNVCA-OWOJBTEDSA-N
XLogP1.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 51.11
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 bis(2-chloroethyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-chloroethyl) (E)-but-2-enedioate (CID 5354185) is bis(2-chloroethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-chloroethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-chloroethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OCCCl)OCCCl.
What is the InChIKey of bis(2-chloroethyl) (E)-but-2-enedioate?
The InChIKey is NUZFFMJRNXNVCA-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H10Cl2O4/c9-3-5-13-7(11)1-2-8(12)14-6-4-10/h1-2H,3-6H2/b2-1+.
What are the key properties of bis(2-chloroethyl) (E)-but-2-enedioate?
bis(2-chloroethyl) (E)-but-2-enedioate has a molecular weight of 241.07 g/mol, XLogP of 1.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-chloroethyl) (E)-but-2-enedioate is sourced from PubChem (CID 5354185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).