5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid

C8H10O5 — CID 18400507

IUPAC5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid
SMILESCCC1(O)C=CC(C(=O)O)OC1=O
InChIInChI=1S/C8H10O5/c1-2-8(12)4-3-5(6(9)10)13-7(8)11/h3-5,12H,2H2,1H3,(H,9,10)
InChIKeyPZJHKWISMUCTGW-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.31
Rot. Bonds2

About 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid

5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid (PubChem CID 18400507) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid
PubChem CID18400507
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid
SMILESCCC1(O)C=CC(C(=O)O)OC1=O
InChIInChI=1S/C8H10O5/c1-2-8(12)4-3-5(6(9)10)13-7(8)11/h3-5,12H,2H2,1H3,(H,9,10)
InChIKeyPZJHKWISMUCTGW-UHFFFAOYSA-N
XLogP-0.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid?
The IUPAC name of 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid (CID 18400507) is 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid.
What is the SMILES notation for 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid?
The canonical SMILES for 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid is CCC1(O)C=CC(C(=O)O)OC1=O.
What is the InChIKey of 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid?
The InChIKey is PZJHKWISMUCTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-8(12)4-3-5(6(9)10)13-7(8)11/h3-5,12H,2H2,1H3,(H,9,10).
What are the key properties of 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid?
5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid has a molecular weight of 186.16 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-hydroxy-6-oxo-2H-pyran-2-carboxylic acid is sourced from PubChem (CID 18400507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).