3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one

C13H16O4 — CID 54709900

IUPAC3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CC2CCCC2)c(=O)o1
InChIInChI=1S/C13H16O4/c1-8-6-10(14)12(13(16)17-8)11(15)7-9-4-2-3-5-9/h6,9,14H,2-5,7H2,1H3
InChIKeyUXUPRZNFOCPZMI-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.42
Rot. Bonds3

About 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one

3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one (PubChem CID 54709900) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one
PubChem CID54709900
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CC2CCCC2)c(=O)o1
InChIInChI=1S/C13H16O4/c1-8-6-10(14)12(13(16)17-8)11(15)7-9-4-2-3-5-9/h6,9,14H,2-5,7H2,1H3
InChIKeyUXUPRZNFOCPZMI-UHFFFAOYSA-N
XLogP2.42
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one (CID 54709900) is 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one is Cc1cc(O)c(C(=O)CC2CCCC2)c(=O)o1.
What is the InChIKey of 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one?
The InChIKey is UXUPRZNFOCPZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-8-6-10(14)12(13(16)17-8)11(15)7-9-4-2-3-5-9/h6,9,14H,2-5,7H2,1H3.
What are the key properties of 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one?
3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one has a molecular weight of 236.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopentylacetyl)-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54709900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).