3,4,4,4-tetrachloro-2-methylbut-2-enal

C5H4Cl4O — CID 71404893

IUPAC3,4,4,4-tetrachloro-2-methylbut-2-enal
SMILESCC(C=O)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl4O/c1-3(2-10)4(6)5(7,8)9/h2H,1H3
InChIKeyDGIAAPGXINXXHF-UHFFFAOYSA-N
MW221.90 g/mol
LogP3.07
Rot. Bonds1

About 3,4,4,4-tetrachloro-2-methylbut-2-enal

3,4,4,4-tetrachloro-2-methylbut-2-enal (PubChem CID 71404893) has the molecular formula C5H4Cl4O and a molecular weight of 221.90 g/mol. Its IUPAC name is 3,4,4,4-tetrachloro-2-methylbut-2-enal.

Molecular Properties

Compound Name3,4,4,4-tetrachloro-2-methylbut-2-enal
PubChem CID71404893
Molecular FormulaC5H4Cl4O
Molecular Weight221.90 g/mol
Exact Mass219.90
IUPAC Name3,4,4,4-tetrachloro-2-methylbut-2-enal
SMILESCC(C=O)=C(Cl)C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl4O/c1-3(2-10)4(6)5(7,8)9/h2H,1H3
InChIKeyDGIAAPGXINXXHF-UHFFFAOYSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.90
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,4,4,4-tetrachloro-2-methylbut-2-enal 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

E-3-Chloro-2-methyl-but-2-enal
CID 643128
(2E)-3-chloro-2-methylbut-2-enal
CID 643938
2-Butenal, 3-chloro-2-methyl-, (Z)-
CID 525303
2-Propenal, 3,3-dichloro-2-methyl-
CID 3014015
(Z)-3,4,4,4-tetrachloro-2-methylbut-2-enal
CID 13187390

Frequently Asked Questions

What is the IUPAC name of 3,4,4,4-tetrachloro-2-methylbut-2-enal?
The IUPAC name of 3,4,4,4-tetrachloro-2-methylbut-2-enal (CID 71404893) is 3,4,4,4-tetrachloro-2-methylbut-2-enal.
What is the SMILES notation for 3,4,4,4-tetrachloro-2-methylbut-2-enal?
The canonical SMILES for 3,4,4,4-tetrachloro-2-methylbut-2-enal is CC(C=O)=C(Cl)C(Cl)(Cl)Cl.
What is the InChIKey of 3,4,4,4-tetrachloro-2-methylbut-2-enal?
The InChIKey is DGIAAPGXINXXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl4O/c1-3(2-10)4(6)5(7,8)9/h2H,1H3.
What are the key properties of 3,4,4,4-tetrachloro-2-methylbut-2-enal?
3,4,4,4-tetrachloro-2-methylbut-2-enal has a molecular weight of 221.90 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4,4-tetrachloro-2-methylbut-2-enal is sourced from PubChem (CID 71404893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).