2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one

C11H14O2 — CID 10773669

IUPAC2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
SMILESC=CC1=C(C)C(O)(CC(=C)C)C1=O
InChIInChI=1S/C11H14O2/c1-5-9-8(4)11(13,10(9)12)6-7(2)3/h5,13H,1-2,6H2,3-4H3
InChIKeyLYSXSXQECVWMAM-UHFFFAOYSA-N
MW178.23 g/mol
LogP1.77
Rot. Bonds3

About 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one

2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one (PubChem CID 10773669) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
PubChem CID10773669
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
SMILESC=CC1=C(C)C(O)(CC(=C)C)C1=O
InChIInChI=1S/C11H14O2/c1-5-9-8(4)11(13,10(9)12)6-7(2)3/h5,13H,1-2,6H2,3-4H3
InChIKeyLYSXSXQECVWMAM-UHFFFAOYSA-N
XLogP1.77
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The IUPAC name of 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one (CID 10773669) is 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one.
What is the SMILES notation for 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The canonical SMILES for 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one is C=CC1=C(C)C(O)(CC(=C)C)C1=O.
What is the InChIKey of 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
The InChIKey is LYSXSXQECVWMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-5-9-8(4)11(13,10(9)12)6-7(2)3/h5,13H,1-2,6H2,3-4H3.
What are the key properties of 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one?
2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one has a molecular weight of 178.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one is sourced from PubChem (CID 10773669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).