4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one

C8H8O3 — CID 14813456

IUPAC4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
SMILESC#CC1(O)C(=O)C(C)=C1OC
InChIInChI=1S/C8H8O3/c1-4-8(10)6(9)5(2)7(8)11-3/h1,10H,2-3H3
InChIKeyOWASYBMTLFVFGC-UHFFFAOYSA-N
MW152.15 g/mol
LogP-0.15
Rot. Bonds1

About 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one

4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one (PubChem CID 14813456) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
PubChem CID14813456
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
SMILESC#CC1(O)C(=O)C(C)=C1OC
InChIInChI=1S/C8H8O3/c1-4-8(10)6(9)5(2)7(8)11-3/h1,10H,2-3H3
InChIKeyOWASYBMTLFVFGC-UHFFFAOYSA-N
XLogP-0.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The IUPAC name of 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one (CID 14813456) is 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one.
What is the SMILES notation for 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The canonical SMILES for 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one is C#CC1(O)C(=O)C(C)=C1OC.
What is the InChIKey of 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
The InChIKey is OWASYBMTLFVFGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-8(10)6(9)5(2)7(8)11-3/h1,10H,2-3H3.
What are the key properties of 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one?
4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one has a molecular weight of 152.15 g/mol, XLogP of -0.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one is sourced from PubChem (CID 14813456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).