2,2,5,5-tetrachloropent-4-enoic acid

C5H4Cl4O2 — CID 12651482

IUPAC2,2,5,5-tetrachloropent-4-enoic acid
SMILESO=C(O)C(Cl)(Cl)CC=C(Cl)Cl
InChIInChI=1S/C5H4Cl4O2/c6-3(7)1-2-5(8,9)4(10)11/h1H,2H2,(H,10,11)
InChIKeyPCKXAEWYJIRHSF-UHFFFAOYSA-N
MW237.90 g/mol
LogP2.95
Rot. Bonds3

About 2,2,5,5-tetrachloropent-4-enoic acid

2,2,5,5-tetrachloropent-4-enoic acid (PubChem CID 12651482) has the molecular formula C5H4Cl4O2 and a molecular weight of 237.90 g/mol. Its IUPAC name is 2,2,5,5-tetrachloropent-4-enoic acid.

Molecular Properties

Compound Name2,2,5,5-tetrachloropent-4-enoic acid
PubChem CID12651482
Molecular FormulaC5H4Cl4O2
Molecular Weight237.90 g/mol
Exact Mass235.90
IUPAC Name2,2,5,5-tetrachloropent-4-enoic acid
SMILESO=C(O)C(Cl)(Cl)CC=C(Cl)Cl
InChIInChI=1S/C5H4Cl4O2/c6-3(7)1-2-5(8,9)4(10)11/h1H,2H2,(H,10,11)
InChIKeyPCKXAEWYJIRHSF-UHFFFAOYSA-N
XLogP2.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.90
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-tert-butyl-5,5-dichloropent-4-enoic acid
CID 71374735
1-(3,3-dichloroprop-2-enyl)-3-(2,2,2-trifluoroethyl)urea
CID 154733914
2,6,6-trichlorohex-5-enoic acid
CID 131230160
dilithium;hydride;2,2,2-trichloroacetic acid
CID 175045504
propan-2-amine;2,2,2-trichloroacetic acid;2,2,3-trichloropropanoic acid
CID 175365638
prop-2-enoic acid;2,2,2-trichloroacetic acid
CID 3054261
4,4,4-trichloro-3-oxobutanal
CID 14359029
CID 87918969
CID 87918969
CID 169059230
CID 169059230
2,2-dichloro-2-fluoroacetic acid;silver
CID 88843250
3,3-dichloroprop-2-ene-1-thiol
CID 19843654
azane;2,2,2-trichloroacetyl chloride
CID 174960688

Frequently Asked Questions

What is the IUPAC name of 2,2,5,5-tetrachloropent-4-enoic acid?
The IUPAC name of 2,2,5,5-tetrachloropent-4-enoic acid (CID 12651482) is 2,2,5,5-tetrachloropent-4-enoic acid.
What is the SMILES notation for 2,2,5,5-tetrachloropent-4-enoic acid?
The canonical SMILES for 2,2,5,5-tetrachloropent-4-enoic acid is O=C(O)C(Cl)(Cl)CC=C(Cl)Cl.
What is the InChIKey of 2,2,5,5-tetrachloropent-4-enoic acid?
The InChIKey is PCKXAEWYJIRHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl4O2/c6-3(7)1-2-5(8,9)4(10)11/h1H,2H2,(H,10,11).
What are the key properties of 2,2,5,5-tetrachloropent-4-enoic acid?
2,2,5,5-tetrachloropent-4-enoic acid has a molecular weight of 237.90 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,5,5-tetrachloropent-4-enoic acid is sourced from PubChem (CID 12651482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).