3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one

C6H6O2 — CID 23377122

IUPAC3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(C)=C1O
InChIInChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3
InChIKeyZEIYJLBLPXZNBA-UHFFFAOYSA-N
MW110.11 g/mol
LogP0.96
Rot. Bonds

About 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one

3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one (PubChem CID 23377122) has the molecular formula C6H6O2 and a molecular weight of 110.11 g/mol. Its IUPAC name is 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one
PubChem CID23377122
Molecular FormulaC6H6O2
Molecular Weight110.11 g/mol
Exact Mass110.04
IUPAC Name3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one
SMILESC=C1C(=O)C(C)=C1O
InChIInChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3
InChIKeyZEIYJLBLPXZNBA-UHFFFAOYSA-N
XLogP0.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one (CID 23377122) is 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one is C=C1C(=O)C(C)=C1O.
What is the InChIKey of 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one?
The InChIKey is ZEIYJLBLPXZNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2/c1-3-5(7)4(2)6(3)8/h7H,1H2,2H3.
What are the key properties of 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one?
3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one has a molecular weight of 110.11 g/mol, XLogP of 0.96, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methyl-4-methylidenecyclobut-2-en-1-one is sourced from PubChem (CID 23377122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).