4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid

C11H14O5 — CID 170989477

IUPAC4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid
SMILESCCCCCc1oc(=O)cc(O)c1C(=O)O
InChIInChI=1S/C11H14O5/c1-2-3-4-5-8-10(11(14)15)7(12)6-9(13)16-8/h6,12H,2-5H2,1H3,(H,14,15)
InChIKeyWJJYYEXPCKGUPO-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.78
Rot. Bonds5

About 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid

4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid (PubChem CID 170989477) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid
PubChem CID170989477
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid
SMILESCCCCCc1oc(=O)cc(O)c1C(=O)O
InChIInChI=1S/C11H14O5/c1-2-3-4-5-8-10(11(14)15)7(12)6-9(13)16-8/h6,12H,2-5H2,1H3,(H,14,15)
InChIKeyWJJYYEXPCKGUPO-UHFFFAOYSA-N
XLogP1.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid?
The IUPAC name of 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid (CID 170989477) is 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid is CCCCCc1oc(=O)cc(O)c1C(=O)O.
What is the InChIKey of 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid?
The InChIKey is WJJYYEXPCKGUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-2-3-4-5-8-10(11(14)15)7(12)6-9(13)16-8/h6,12H,2-5H2,1H3,(H,14,15).
What are the key properties of 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid?
4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid has a molecular weight of 226.23 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-oxo-2-pentylpyran-3-carboxylic acid is sourced from PubChem (CID 170989477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).