4-buta-2,3-dienylpyran-2-one

C9H8O2 — CID 101408975

IUPAC4-buta-2,3-dienylpyran-2-one
SMILESC=C=CCc1ccoc(=O)c1
InChIInChI=1S/C9H8O2/c1-2-3-4-8-5-6-11-9(10)7-8/h3,5-7H,1,4H2
InChIKeyYMPSDIOQNNBLRO-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.52
Rot. Bonds2

About 4-buta-2,3-dienylpyran-2-one

4-buta-2,3-dienylpyran-2-one (PubChem CID 101408975) has the molecular formula C9H8O2 and a molecular weight of 148.16 g/mol. Its IUPAC name is 4-buta-2,3-dienylpyran-2-one.

Molecular Properties

Compound Name4-buta-2,3-dienylpyran-2-one
PubChem CID101408975
Molecular FormulaC9H8O2
Molecular Weight148.16 g/mol
Exact Mass148.05
IUPAC Name4-buta-2,3-dienylpyran-2-one
SMILESC=C=CCc1ccoc(=O)c1
InChIInChI=1S/C9H8O2/c1-2-3-4-8-5-6-11-9(10)7-8/h3,5-7H,1,4H2
InChIKeyYMPSDIOQNNBLRO-UHFFFAOYSA-N
XLogP1.52
TPSA30.21 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 ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-buta-2,3-dienylpyran-2-one?
The IUPAC name of 4-buta-2,3-dienylpyran-2-one (CID 101408975) is 4-buta-2,3-dienylpyran-2-one.
What is the SMILES notation for 4-buta-2,3-dienylpyran-2-one?
The canonical SMILES for 4-buta-2,3-dienylpyran-2-one is C=C=CCc1ccoc(=O)c1.
What is the InChIKey of 4-buta-2,3-dienylpyran-2-one?
The InChIKey is YMPSDIOQNNBLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2/c1-2-3-4-8-5-6-11-9(10)7-8/h3,5-7H,1,4H2.
What are the key properties of 4-buta-2,3-dienylpyran-2-one?
4-buta-2,3-dienylpyran-2-one has a molecular weight of 148.16 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-2,3-dienylpyran-2-one is sourced from PubChem (CID 101408975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).