4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one

C8H8Cl2O2 — CID 10081749

IUPAC4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one
SMILESC=CC(C)C1(O)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-3-4(2)8(12)6(10)5(9)7(8)11/h3-4,12H,1H2,2H3
InChIKeyYAYKEHYNTRLWAL-UHFFFAOYSA-N
MW207.06 g/mol
LogP1.81
Rot. Bonds2

About 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one

4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one (PubChem CID 10081749) has the molecular formula C8H8Cl2O2 and a molecular weight of 207.06 g/mol. Its IUPAC name is 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one
PubChem CID10081749
Molecular FormulaC8H8Cl2O2
Molecular Weight207.06 g/mol
Exact Mass205.99
IUPAC Name4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one
SMILESC=CC(C)C1(O)C(=O)C(Cl)=C1Cl
InChIInChI=1S/C8H8Cl2O2/c1-3-4(2)8(12)6(10)5(9)7(8)11/h3-4,12H,1H2,2H3
InChIKeyYAYKEHYNTRLWAL-UHFFFAOYSA-N
XLogP1.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.06
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one (CID 10081749) is 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one is C=CC(C)C1(O)C(=O)C(Cl)=C1Cl.
What is the InChIKey of 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one?
The InChIKey is YAYKEHYNTRLWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2O2/c1-3-4(2)8(12)6(10)5(9)7(8)11/h3-4,12H,1H2,2H3.
What are the key properties of 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one?
4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one has a molecular weight of 207.06 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-en-2-yl-2,3-dichloro-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 10081749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).