4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

C12H18O4 — CID 11229870

IUPAC4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESC=CC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C12H18O4/c1-6-12(14)10(13)9(15-7(2)3)11(12)16-8(4)5/h6-8,14H,1H2,2-5H3
InChIKeyDXEPUMDVGOZTTF-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.55
Rot. Bonds5

About 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one

4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (PubChem CID 11229870) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
PubChem CID11229870
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
SMILESC=CC1(O)C(=O)C(OC(C)C)=C1OC(C)C
InChIInChI=1S/C12H18O4/c1-6-12(14)10(13)9(15-7(2)3)11(12)16-8(4)5/h6-8,14H,1H2,2-5H3
InChIKeyDXEPUMDVGOZTTF-UHFFFAOYSA-N
XLogP1.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The IUPAC name of 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one (CID 11229870) is 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one.
What is the SMILES notation for 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The canonical SMILES for 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is C=CC1(O)C(=O)C(OC(C)C)=C1OC(C)C.
What is the InChIKey of 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
The InChIKey is DXEPUMDVGOZTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-6-12(14)10(13)9(15-7(2)3)11(12)16-8(4)5/h6-8,14H,1H2,2-5H3.
What are the key properties of 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one?
4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one has a molecular weight of 226.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethenyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one is sourced from PubChem (CID 11229870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).