ethene;pyran-4-one

C7H8O2 — CID 174607412

IUPACethene;pyran-4-one
SMILESC=C.O=c1ccocc1
InChIInChI=1S/C5H4O2.C2H4/c6-5-1-3-7-4-2-5;1-2/h1-4H;1-2H2
InChIKeyKFTGLGABHFMIFS-UHFFFAOYSA-N
MW124.14 g/mol
LogP1.44
Rot. Bonds

About ethene;pyran-4-one

ethene;pyran-4-one (PubChem CID 174607412) has the molecular formula C7H8O2 and a molecular weight of 124.14 g/mol. Its IUPAC name is ethene;pyran-4-one.

Molecular Properties

Compound Nameethene;pyran-4-one
PubChem CID174607412
Molecular FormulaC7H8O2
Molecular Weight124.14 g/mol
Exact Mass124.05
IUPAC Nameethene;pyran-4-one
SMILESC=C.O=c1ccocc1
InChIInChI=1S/C5H4O2.C2H4/c6-5-1-3-7-4-2-5;1-2/h1-4H;1-2H2
InChIKeyKFTGLGABHFMIFS-UHFFFAOYSA-N
XLogP1.44
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 51.44
H-Bond Donors ≤ 50
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 ethene;pyran-4-one?
The IUPAC name of ethene;pyran-4-one (CID 174607412) is ethene;pyran-4-one.
What is the SMILES notation for ethene;pyran-4-one?
The canonical SMILES for ethene;pyran-4-one is C=C.O=c1ccocc1.
What is the InChIKey of ethene;pyran-4-one?
The InChIKey is KFTGLGABHFMIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2.C2H4/c6-5-1-3-7-4-2-5;1-2/h1-4H;1-2H2.
What are the key properties of ethene;pyran-4-one?
ethene;pyran-4-one has a molecular weight of 124.14 g/mol, XLogP of 1.44, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;pyran-4-one is sourced from PubChem (CID 174607412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).