4-oxo-5-propan-2-ylpyran-2-carboxylic acid

C9H10O4 — CID 24962612

IUPAC4-oxo-5-propan-2-ylpyran-2-carboxylic acid
SMILESCC(C)c1coc(C(=O)O)cc1=O
InChIInChI=1S/C9H10O4/c1-5(2)6-4-13-8(9(11)12)3-7(6)10/h3-5H,1-2H3,(H,11,12)
InChIKeyIYZPWPDNKHTPCM-UHFFFAOYSA-N
MW182.17 g/mol
LogP1.46
Rot. Bonds2

About 4-oxo-5-propan-2-ylpyran-2-carboxylic acid

4-oxo-5-propan-2-ylpyran-2-carboxylic acid (PubChem CID 24962612) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is 4-oxo-5-propan-2-ylpyran-2-carboxylic acid.

Molecular Properties

Compound Name4-oxo-5-propan-2-ylpyran-2-carboxylic acid
PubChem CID24962612
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Name4-oxo-5-propan-2-ylpyran-2-carboxylic acid
SMILESCC(C)c1coc(C(=O)O)cc1=O
InChIInChI=1S/C9H10O4/c1-5(2)6-4-13-8(9(11)12)3-7(6)10/h3-5H,1-2H3,(H,11,12)
InChIKeyIYZPWPDNKHTPCM-UHFFFAOYSA-N
XLogP1.46
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-5-propan-2-ylpyran-2-carboxylic acid?
The IUPAC name of 4-oxo-5-propan-2-ylpyran-2-carboxylic acid (CID 24962612) is 4-oxo-5-propan-2-ylpyran-2-carboxylic acid.
What is the SMILES notation for 4-oxo-5-propan-2-ylpyran-2-carboxylic acid?
The canonical SMILES for 4-oxo-5-propan-2-ylpyran-2-carboxylic acid is CC(C)c1coc(C(=O)O)cc1=O.
What is the InChIKey of 4-oxo-5-propan-2-ylpyran-2-carboxylic acid?
The InChIKey is IYZPWPDNKHTPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-5(2)6-4-13-8(9(11)12)3-7(6)10/h3-5H,1-2H3,(H,11,12).
What are the key properties of 4-oxo-5-propan-2-ylpyran-2-carboxylic acid?
4-oxo-5-propan-2-ylpyran-2-carboxylic acid has a molecular weight of 182.17 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5-propan-2-ylpyran-2-carboxylic acid is sourced from PubChem (CID 24962612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).