oxan-4-ylidenemethanone

C6H8O2 — CID 87556699

IUPACoxan-4-ylidenemethanone
SMILESO=C=C1CCOCC1
InChIInChI=1S/C6H8O2/c7-5-6-1-3-8-4-2-6/h1-4H2
InChIKeyGCNKMQSPRGGOHZ-UHFFFAOYSA-N
MW112.13 g/mol
LogP0.55
Rot. Bonds

About oxan-4-ylidenemethanone

oxan-4-ylidenemethanone (PubChem CID 87556699) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is oxan-4-ylidenemethanone.

Molecular Properties

Compound Nameoxan-4-ylidenemethanone
PubChem CID87556699
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Nameoxan-4-ylidenemethanone
SMILESO=C=C1CCOCC1
InChIInChI=1S/C6H8O2/c7-5-6-1-3-8-4-2-6/h1-4H2
InChIKeyGCNKMQSPRGGOHZ-UHFFFAOYSA-N
XLogP0.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxan-4-ylidenemethanone?
The IUPAC name of oxan-4-ylidenemethanone (CID 87556699) is oxan-4-ylidenemethanone.
What is the SMILES notation for oxan-4-ylidenemethanone?
The canonical SMILES for oxan-4-ylidenemethanone is O=C=C1CCOCC1.
What is the InChIKey of oxan-4-ylidenemethanone?
The InChIKey is GCNKMQSPRGGOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c7-5-6-1-3-8-4-2-6/h1-4H2.
What are the key properties of oxan-4-ylidenemethanone?
oxan-4-ylidenemethanone has a molecular weight of 112.13 g/mol, XLogP of 0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-ylidenemethanone is sourced from PubChem (CID 87556699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).