3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid

C5HCl5O2 — CID 3388784

IUPAC3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid
SMILESO=C(O)C(=C(Cl)Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C5HCl5O2/c6-2(4(9)10)1(3(7)8)5(11)12/h(H,11,12)
InChIKeyWWEOKTLGYRFGAM-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.65
Rot. Bonds2

About 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid

3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid (PubChem CID 3388784) has the molecular formula C5HCl5O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid.

Molecular Properties

Compound Name3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid
PubChem CID3388784
Molecular FormulaC5HCl5O2
Molecular Weight270.33 g/mol
Exact Mass267.84
IUPAC Name3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid
SMILESO=C(O)C(=C(Cl)Cl)C(Cl)=C(Cl)Cl
InChIInChI=1S/C5HCl5O2/c6-2(4(9)10)1(3(7)8)5(11)12/h(H,11,12)
InChIKeyWWEOKTLGYRFGAM-UHFFFAOYSA-N
XLogP3.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid?
The IUPAC name of 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid (CID 3388784) is 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid.
What is the SMILES notation for 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid?
The canonical SMILES for 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid is O=C(O)C(=C(Cl)Cl)C(Cl)=C(Cl)Cl.
What is the InChIKey of 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid?
The InChIKey is WWEOKTLGYRFGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5HCl5O2/c6-2(4(9)10)1(3(7)8)5(11)12/h(H,11,12).
What are the key properties of 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid?
3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoic acid is sourced from PubChem (CID 3388784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).