2-but-1-enyl-4H-pyran-3-one

C9H12O2 — CID 67827413

IUPAC2-but-1-enyl-4H-pyran-3-one
SMILESCCC=CC1OC=CCC1=O
InChIInChI=1S/C9H12O2/c1-2-3-6-9-8(10)5-4-7-11-9/h3-4,6-7,9H,2,5H2,1H3
InChIKeyRYZGYGYMOIFZKF-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.82
Rot. Bonds2

About 2-but-1-enyl-4H-pyran-3-one

2-but-1-enyl-4H-pyran-3-one (PubChem CID 67827413) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-but-1-enyl-4H-pyran-3-one.

Molecular Properties

Compound Name2-but-1-enyl-4H-pyran-3-one
PubChem CID67827413
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-but-1-enyl-4H-pyran-3-one
SMILESCCC=CC1OC=CCC1=O
InChIInChI=1S/C9H12O2/c1-2-3-6-9-8(10)5-4-7-11-9/h3-4,6-7,9H,2,5H2,1H3
InChIKeyRYZGYGYMOIFZKF-UHFFFAOYSA-N
XLogP1.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.82
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 2-but-1-enyl-4H-pyran-3-one?
The IUPAC name of 2-but-1-enyl-4H-pyran-3-one (CID 67827413) is 2-but-1-enyl-4H-pyran-3-one.
What is the SMILES notation for 2-but-1-enyl-4H-pyran-3-one?
The canonical SMILES for 2-but-1-enyl-4H-pyran-3-one is CCC=CC1OC=CCC1=O.
What is the InChIKey of 2-but-1-enyl-4H-pyran-3-one?
The InChIKey is RYZGYGYMOIFZKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-3-6-9-8(10)5-4-7-11-9/h3-4,6-7,9H,2,5H2,1H3.
What are the key properties of 2-but-1-enyl-4H-pyran-3-one?
2-but-1-enyl-4H-pyran-3-one has a molecular weight of 152.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-4H-pyran-3-one is sourced from PubChem (CID 67827413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).