2,4-dimethyl-3-oxocyclobuten-1-olate

C6H7O2- — CID 23514807

IUPAC2,4-dimethyl-3-oxocyclobuten-1-olate
SMILESCC1=C([O-])C(C)C1=O
InChIInChI=1S/C6H8O2/c1-3-5(7)4(2)6(3)8/h3,7H,1-2H3/p-1
InChIKeyZSADIOZWRMCYNY-UHFFFAOYSA-M
MW111.12 g/mol
LogP-0.16
Rot. Bonds

About 2,4-dimethyl-3-oxocyclobuten-1-olate

2,4-dimethyl-3-oxocyclobuten-1-olate (PubChem CID 23514807) has the molecular formula C6H7O2- and a molecular weight of 111.12 g/mol. Its IUPAC name is 2,4-dimethyl-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name2,4-dimethyl-3-oxocyclobuten-1-olate
PubChem CID23514807
Molecular FormulaC6H7O2-
Molecular Weight111.12 g/mol
Exact Mass111.05
IUPAC Name2,4-dimethyl-3-oxocyclobuten-1-olate
SMILESCC1=C([O-])C(C)C1=O
InChIInChI=1S/C6H8O2/c1-3-5(7)4(2)6(3)8/h3,7H,1-2H3/p-1
InChIKeyZSADIOZWRMCYNY-UHFFFAOYSA-M
XLogP-0.16
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.12
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-3-oxocyclobuten-1-olate?
The IUPAC name of 2,4-dimethyl-3-oxocyclobuten-1-olate (CID 23514807) is 2,4-dimethyl-3-oxocyclobuten-1-olate.
What is the SMILES notation for 2,4-dimethyl-3-oxocyclobuten-1-olate?
The canonical SMILES for 2,4-dimethyl-3-oxocyclobuten-1-olate is CC1=C([O-])C(C)C1=O.
What is the InChIKey of 2,4-dimethyl-3-oxocyclobuten-1-olate?
The InChIKey is ZSADIOZWRMCYNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H8O2/c1-3-5(7)4(2)6(3)8/h3,7H,1-2H3/p-1.
What are the key properties of 2,4-dimethyl-3-oxocyclobuten-1-olate?
2,4-dimethyl-3-oxocyclobuten-1-olate has a molecular weight of 111.12 g/mol, XLogP of -0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-3-oxocyclobuten-1-olate is sourced from PubChem (CID 23514807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).