(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid

C5H2Cl6O2 — CID 166524488

IUPAC(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid
SMILESO=C(O)/C(=C\C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H2Cl6O2/c6-4(7,8)1-2(3(12)13)5(9,10)11/h1H,(H,12,13)/b2-1+
InChIKeyGOHFKXOGWQDHMI-OWOJBTEDSA-N
MW306.79 g/mol
LogP3.74
Rot. Bonds1

About (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid

(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid (PubChem CID 166524488) has the molecular formula C5H2Cl6O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid
PubChem CID166524488
Molecular FormulaC5H2Cl6O2
Molecular Weight306.79 g/mol
Exact Mass303.82
IUPAC Name(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid
SMILESO=C(O)/C(=C\C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H2Cl6O2/c6-4(7,8)1-2(3(12)13)5(9,10)11/h1H,(H,12,13)/b2-1+
InChIKeyGOHFKXOGWQDHMI-OWOJBTEDSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(Z)-2-amino-4,4,4-trichlorobut-2-enoic acid
CID 88673838
dilithium;hydride;2,2,2-trichloroacetic acid
CID 175045504
carbonic acid;chromium;hydrate
CID 87174575
prop-2-enoic acid;2,2,2-trichloroacetic acid
CID 3054261
2-tert-butylbut-2-enoic acid
CID 54472198
CID 87918969
CID 87918969
azane;2,2,2-trichloroacetyl chloride
CID 174960688
chloromethane;chromium;prop-2-enoic acid
CID 174311629
tetramethylazanium;2,2,2-trichloroacetic acid
CID 19752148
magnesium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173148717
lithium;2-chloro-2,2-difluoroacetic acid;hydride
CID 173193324
oxalic acid;yttrium;tetrahydrate
CID 173039711

Frequently Asked Questions

What is the IUPAC name of (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid?
The IUPAC name of (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid (CID 166524488) is (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid.
What is the SMILES notation for (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid?
The canonical SMILES for (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid is O=C(O)/C(=C\C(Cl)(Cl)Cl)C(Cl)(Cl)Cl.
What is the InChIKey of (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid?
The InChIKey is GOHFKXOGWQDHMI-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H2Cl6O2/c6-4(7,8)1-2(3(12)13)5(9,10)11/h1H,(H,12,13)/b2-1+.
What are the key properties of (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid?
(E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid has a molecular weight of 306.79 g/mol, XLogP of 3.74, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4,4-trichloro-2-(trichloromethyl)but-2-enoic acid is sourced from PubChem (CID 166524488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).