2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate

C9H8O2 — CID 72510787

IUPAC2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate
SMILESC=Cc1c([O-])[c+](C=CC)c1=O
InChIInChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5H,2H2,1H3
InChIKeyPWQWTSNAOKXPBR-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.95
Rot. Bonds2

About 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate

2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate (PubChem CID 72510787) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate.

Molecular Properties

Compound Name2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate
PubChem CID72510787
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate
SMILESC=Cc1c([O-])[c+](C=CC)c1=O
InChIInChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5H,2H2,1H3
InChIKeyPWQWTSNAOKXPBR-UHFFFAOYSA-N
XLogP0.95
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate?
The IUPAC name of 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate (CID 72510787) is 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate.
What is the SMILES notation for 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate?
The canonical SMILES for 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate is C=Cc1c([O-])[c+](C=CC)c1=O.
What is the InChIKey of 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate?
The InChIKey is PWQWTSNAOKXPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-3-5-7-8(10)6(4-2)9(7)11/h3-5H,2H2,1H3.
What are the key properties of 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate?
2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate has a molecular weight of 148.16 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-3-oxo-4-prop-1-enylcyclobuten-1-olate is sourced from PubChem (CID 72510787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).