bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate

C8H2Cl6O6 — CID 88645434

IUPACbis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H2Cl6O6/c9-7(10,11)5(17)19-3(15)1-2-4(16)20-6(18)8(12,13)14/h1-2H/b2-1-
InChIKeyMAVWPKIPZDVMSI-UPHRSURJSA-N
MW406.82 g/mol
LogP2.42
Rot. Bonds2

About bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate

bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate (PubChem CID 88645434) has the molecular formula C8H2Cl6O6 and a molecular weight of 406.82 g/mol. Its IUPAC name is bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate.

Molecular Properties

Compound Namebis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
PubChem CID88645434
Molecular FormulaC8H2Cl6O6
Molecular Weight406.82 g/mol
Exact Mass403.80
IUPAC Namebis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate
SMILESO=C(/C=C\C(=O)OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H2Cl6O6/c9-7(10,11)5(17)19-3(15)1-2-4(16)20-6(18)8(12,13)14/h1-2H/b2-1-
InChIKeyMAVWPKIPZDVMSI-UPHRSURJSA-N
XLogP2.42
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.82
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trichloroacetyl)oxycarbonyl 2,2,2-trichloroacetate
CID 11068173
(Z)-4-(2,2-dimethylpropanoyloxy)-4-oxobut-2-enoic acid
CID 88671103
formyl 2,2,2-trichloroacetate
CID 57087058
bis(2-aminopropanoyl) (Z)-but-2-enedioate
CID 90107936
bis(1,2,2,2-tetrachloroethyl) (E)-but-2-enedioate
CID 88803570
dipropanoyl (Z)-but-2-enedioate
CID 88688365
4,4,4-trifluorobut-2-enoyl 4,4,4-trifluorobut-2-enoate
CID 87154543
dimethylsilyl 2,2,2-trichloroacetate
CID 15643441
bis(ditert-butylstannyl) (Z)-but-2-enedioate
CID 173007024
1,2,2,2-tetrachloroethyl 2,2,2-trichloroacetate
CID 174517008
4-[4-(4-carboxybenzoyl)oxy-4-oxobut-2-enoyl]oxycarbonylbenzoic acid
CID 57263438
bis(chloromethyl) but-2-enedioate
CID 57287087

Frequently Asked Questions

What is the IUPAC name of bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate?
The IUPAC name of bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate (CID 88645434) is bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate.
What is the SMILES notation for bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate?
The canonical SMILES for bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate is O=C(/C=C\C(=O)OC(=O)C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl.
What is the InChIKey of bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate?
The InChIKey is MAVWPKIPZDVMSI-UPHRSURJSA-N. The full InChI is InChI=1S/C8H2Cl6O6/c9-7(10,11)5(17)19-3(15)1-2-4(16)20-6(18)8(12,13)14/h1-2H/b2-1-.
What are the key properties of bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate?
bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate has a molecular weight of 406.82 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2,2-trichloroacetyl) (Z)-but-2-enedioate is sourced from PubChem (CID 88645434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).