4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione

C11H14O5 — CID 54704478

IUPAC4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione
SMILESCCCC1=C(O)C(C(=O)CC)C(=O)OC1=O
InChIInChI=1S/C11H14O5/c1-3-5-6-9(13)8(7(12)4-2)11(15)16-10(6)14/h8,13H,3-5H2,1-2H3
InChIKeyISNZFFABVAVRFN-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.28
Rot. Bonds4

About 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione

4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione (PubChem CID 54704478) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione.

Molecular Properties

Compound Name4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione
PubChem CID54704478
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione
SMILESCCCC1=C(O)C(C(=O)CC)C(=O)OC1=O
InChIInChI=1S/C11H14O5/c1-3-5-6-9(13)8(7(12)4-2)11(15)16-10(6)14/h8,13H,3-5H2,1-2H3
InChIKeyISNZFFABVAVRFN-UHFFFAOYSA-N
XLogP1.28
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione?
The IUPAC name of 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione (CID 54704478) is 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione.
What is the SMILES notation for 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione?
The canonical SMILES for 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione is CCCC1=C(O)C(C(=O)CC)C(=O)OC1=O.
What is the InChIKey of 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione?
The InChIKey is ISNZFFABVAVRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-5-6-9(13)8(7(12)4-2)11(15)16-10(6)14/h8,13H,3-5H2,1-2H3.
What are the key properties of 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione?
4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione has a molecular weight of 226.23 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-propanoyl-5-propyl-3H-pyran-2,6-dione is sourced from PubChem (CID 54704478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).