bis(1-chloroethyl) but-2-enedioate

C8H10Cl2O4 — CID 57074865

IUPACbis(1-chloroethyl) but-2-enedioate
SMILESCC(Cl)OC(=O)C=CC(=O)OC(C)Cl
InChIInChI=1S/C8H10Cl2O4/c1-5(9)13-7(11)3-4-8(12)14-6(2)10/h3-6H,1-2H3
InChIKeyQTNMSJRPWHZAOT-UHFFFAOYSA-N
MW241.07 g/mol
LogP1.80
Rot. Bonds4

About bis(1-chloroethyl) but-2-enedioate

bis(1-chloroethyl) but-2-enedioate (PubChem CID 57074865) has the molecular formula C8H10Cl2O4 and a molecular weight of 241.07 g/mol. Its IUPAC name is bis(1-chloroethyl) but-2-enedioate.

Molecular Properties

Compound Namebis(1-chloroethyl) but-2-enedioate
PubChem CID57074865
Molecular FormulaC8H10Cl2O4
Molecular Weight241.07 g/mol
Exact Mass240.00
IUPAC Namebis(1-chloroethyl) but-2-enedioate
SMILESCC(Cl)OC(=O)C=CC(=O)OC(C)Cl
InChIInChI=1S/C8H10Cl2O4/c1-5(9)13-7(11)3-4-8(12)14-6(2)10/h3-6H,1-2H3
InChIKeyQTNMSJRPWHZAOT-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.07
LogP ≤ 51.80
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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Related Compounds

Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Diethyl Chloromaleate
CID 5354638
Fumaric acid, bis(2-(2-chloroethoxy)ethyl) ester
CID 6434783
2-Propenoic acid, butyl ester, polymer with chloroethene
CID 168409
2-Butenedioic acid, 2-chloro-, diethyl ester, (Z)-
CID 5359088
Fumaric acid, bis(2-chloroethyl) ester
CID 5354185
Bis(2-chloroethyl) (2Z)-2-butenedioate
CID 6433436
Ethyl (2E)-4,4,4-trichlorobut-2-enoate
CID 5372810
Maleic acid, chloro-, bis(2-chloroethyl) ester
CID 6434756
Ethyl 4-chlorobut-2-enoate
CID 71354151
Diethyl 2-butenedioate
CID 12201

Frequently Asked Questions

What is the IUPAC name of bis(1-chloroethyl) but-2-enedioate?
The IUPAC name of bis(1-chloroethyl) but-2-enedioate (CID 57074865) is bis(1-chloroethyl) but-2-enedioate.
What is the SMILES notation for bis(1-chloroethyl) but-2-enedioate?
The canonical SMILES for bis(1-chloroethyl) but-2-enedioate is CC(Cl)OC(=O)C=CC(=O)OC(C)Cl.
What is the InChIKey of bis(1-chloroethyl) but-2-enedioate?
The InChIKey is QTNMSJRPWHZAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10Cl2O4/c1-5(9)13-7(11)3-4-8(12)14-6(2)10/h3-6H,1-2H3.
What are the key properties of bis(1-chloroethyl) but-2-enedioate?
bis(1-chloroethyl) but-2-enedioate has a molecular weight of 241.07 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloroethyl) but-2-enedioate is sourced from PubChem (CID 57074865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).