5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one

C10H12O3 — CID 155523041

IUPAC5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one
SMILESC/C=C/Cc1c(O)cc(=O)oc1C
InChIInChI=1S/C10H12O3/c1-3-4-5-8-7(2)13-10(12)6-9(8)11/h3-4,6,11H,5H2,1-2H3/b4-3+
InChIKeyJFWAJJNMFNJGHI-ONEGZZNKSA-N
MW180.20 g/mol
LogP1.77
Rot. Bonds2

About 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one

5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 155523041) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID155523041
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one
SMILESC/C=C/Cc1c(O)cc(=O)oc1C
InChIInChI=1S/C10H12O3/c1-3-4-5-8-7(2)13-10(12)6-9(8)11/h3-4,6,11H,5H2,1-2H3/b4-3+
InChIKeyJFWAJJNMFNJGHI-ONEGZZNKSA-N
XLogP1.77
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one (CID 155523041) is 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one is C/C=C/Cc1c(O)cc(=O)oc1C.
What is the InChIKey of 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is JFWAJJNMFNJGHI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-4-5-8-7(2)13-10(12)6-9(8)11/h3-4,6,11H,5H2,1-2H3/b4-3+.
What are the key properties of 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one?
5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 180.20 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-but-2-enyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 155523041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).