1-pyran-4-ylidenepropan-2-one

C8H8O2 — CID 22965751

IUPAC1-pyran-4-ylidenepropan-2-one
SMILESCC(=O)C=C1C=COC=C1
InChIInChI=1S/C8H8O2/c1-7(9)6-8-2-4-10-5-3-8/h2-6H,1H3
InChIKeyOVELCYAYFLVITA-UHFFFAOYSA-N
MW136.15 g/mol
LogP1.56
Rot. Bonds1

About 1-pyran-4-ylidenepropan-2-one

1-pyran-4-ylidenepropan-2-one (PubChem CID 22965751) has the molecular formula C8H8O2 and a molecular weight of 136.15 g/mol. Its IUPAC name is 1-pyran-4-ylidenepropan-2-one.

Molecular Properties

Compound Name1-pyran-4-ylidenepropan-2-one
PubChem CID22965751
Molecular FormulaC8H8O2
Molecular Weight136.15 g/mol
Exact Mass136.05
IUPAC Name1-pyran-4-ylidenepropan-2-one
SMILESCC(=O)C=C1C=COC=C1
InChIInChI=1S/C8H8O2/c1-7(9)6-8-2-4-10-5-3-8/h2-6H,1H3
InChIKeyOVELCYAYFLVITA-UHFFFAOYSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.15
LogP ≤ 51.56
H-Bond Donors ≤ 50
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 1-pyran-4-ylidenepropan-2-one?
The IUPAC name of 1-pyran-4-ylidenepropan-2-one (CID 22965751) is 1-pyran-4-ylidenepropan-2-one.
What is the SMILES notation for 1-pyran-4-ylidenepropan-2-one?
The canonical SMILES for 1-pyran-4-ylidenepropan-2-one is CC(=O)C=C1C=COC=C1.
What is the InChIKey of 1-pyran-4-ylidenepropan-2-one?
The InChIKey is OVELCYAYFLVITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O2/c1-7(9)6-8-2-4-10-5-3-8/h2-6H,1H3.
What are the key properties of 1-pyran-4-ylidenepropan-2-one?
1-pyran-4-ylidenepropan-2-one has a molecular weight of 136.15 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyran-4-ylidenepropan-2-one is sourced from PubChem (CID 22965751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).