pyran-4-one

C5H4O2 — CID 7968

IUPACpyran-4-one
SMILESO=c1ccocc1
InChIInChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
InChIKeyCVQUWLDCFXOXEN-UHFFFAOYSA-N
MW96.08 g/mol
LogP0.64
Rot. Bonds

About pyran-4-one

pyran-4-one (PubChem CID 7968) has the molecular formula C5H4O2 and a molecular weight of 96.08 g/mol. Its IUPAC name is pyran-4-one.

Molecular Properties

Compound Namepyran-4-one
PubChem CID7968
Molecular FormulaC5H4O2
Molecular Weight96.08 g/mol
Exact Mass96.02
IUPAC Namepyran-4-one
SMILESO=c1ccocc1
InChIInChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H
InChIKeyCVQUWLDCFXOXEN-UHFFFAOYSA-N
XLogP0.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50096.08
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dihydro-2H-pyran-4-one
CID 566735
3-Buten-2-one, 4-methoxy-
CID 94297
(3E)-4-Methoxy-3-buten-2-one
CID 639675
(E)-4-ethoxy-1-fluorobut-3-en-2-one
CID 88882778
4-Methoxy-3-buten-2-one
CID 643837
2-Methoxypyran-4-one
CID 14524777
(1E)-1-methoxypent-1-en-3-one
CID 10877086
4-Ethoxybut-3-EN-2-one
CID 12278950
2-Chloro-pyran-4-one
CID 20564400
(1E,4E)-1,5-diethoxypenta-1,4-dien-3-one
CID 72740830
3-Fluoropyran-4-one
CID 143906388
4-Ethoxy-1-fluorobut-3-en-2-one
CID 153999834

Frequently Asked Questions

What is the IUPAC name of pyran-4-one?
The IUPAC name of pyran-4-one (CID 7968) is pyran-4-one.
What is the SMILES notation for pyran-4-one?
The canonical SMILES for pyran-4-one is O=c1ccocc1.
What is the InChIKey of pyran-4-one?
The InChIKey is CVQUWLDCFXOXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H.
What are the key properties of pyran-4-one?
pyran-4-one has a molecular weight of 96.08 g/mol, XLogP of 0.64, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pyran-4-one is sourced from PubChem (CID 7968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).