bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate

C8H4Cl8O4 — CID 88803570

IUPACbis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(Cl)C(Cl)(Cl)Cl)OC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl8O4/c9-5(7(11,12)13)19-3(17)1-2-4(18)20-6(10)8(14,15)16/h1-2,5-6H/b2-1+
InChIKeyHTLLFPHFIQBRPJ-OWOJBTEDSA-N
MW447.74 g/mol
LogP4.50
Rot. Bonds4

About bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate

bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate (PubChem CID 88803570) has the molecular formula C8H4Cl8O4 and a molecular weight of 447.74 g/mol. Its IUPAC name is bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
PubChem CID88803570
Molecular FormulaC8H4Cl8O4
Molecular Weight447.74 g/mol
Exact Mass443.76
IUPAC Namebis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(Cl)C(Cl)(Cl)Cl)OC(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C8H4Cl8O4/c9-5(7(11,12)13)19-3(17)1-2-4(18)20-6(10)8(14,15)16/h1-2,5-6H/b2-1+
InChIKeyHTLLFPHFIQBRPJ-OWOJBTEDSA-N
XLogP4.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.74
LogP ≤ 54.50
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'}

Analyze bis(1,2,2,2-tetrachloroethyl) (E)-but-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

Related Compounds

1,2,2,2-tetrachloroethyl carbonochloridate
CID 2733327
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
CID 174517008
4-(1-chloro-2,2-dimethylpropoxy)-4-oxobut-2-enoic acid
CID 175736574
1,2,2,2-tetrachloroethyl N-(oxomethylidene)carbamate
CID 57189263
1,2,2,2-tetrachloroethyl N-(tritiomethyl)carbamate
CID 10354405
phenyl 1,2,2,2-tetrachloroethyl carbonate
CID 67688124
propan-2-yl 4-chloro-4-oxobut-2-enoate
CID 71363226
bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
CID 88645434
bis(1,2,2-trifluoroethyl) but-2-enedioate
CID 173346620
bis(1-hydroxyprop-2-enyl) (E)-but-2-enedioate
CID 87098165
dibenzhydryl (E)-but-2-enedioate
CID 19073748
1,1,1,3,5-pentachloropent-4-en-2-yl acetate
CID 91999478

Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate?
The IUPAC name of bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate (CID 88803570) is bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(Cl)C(Cl)(Cl)Cl)OC(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate?
The InChIKey is HTLLFPHFIQBRPJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H4Cl8O4/c9-5(7(11,12)13)19-3(17)1-2-4(18)20-6(10)8(14,15)16/h1-2,5-6H/b2-1+.
What are the key properties of bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate?
bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate has a molecular weight of 447.74 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate is sourced from PubChem (CID 88803570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).