[(2R)-5-oxo-2H-pyran-2-yl] hexanoate

C11H16O4 — CID 71225016

IUPAC[(2R)-5-oxo-2H-pyran-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C=CC(=O)CO1
InChIInChI=1S/C11H16O4/c1-2-3-4-5-10(13)15-11-7-6-9(12)8-14-11/h6-7,11H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyHNBGWAGLHQDUIC-LLVKDONJSA-N
MW212.25 g/mol
LogP1.59
Rot. Bonds5

About [(2R)-5-oxo-2H-pyran-2-yl] hexanoate

[(2R)-5-oxo-2H-pyran-2-yl] hexanoate (PubChem CID 71225016) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is [(2R)-5-oxo-2H-pyran-2-yl] hexanoate.

Molecular Properties

Compound Name[(2R)-5-oxo-2H-pyran-2-yl] hexanoate
PubChem CID71225016
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name[(2R)-5-oxo-2H-pyran-2-yl] hexanoate
SMILESCCCCCC(=O)O[C@@H]1C=CC(=O)CO1
InChIInChI=1S/C11H16O4/c1-2-3-4-5-10(13)15-11-7-6-9(12)8-14-11/h6-7,11H,2-5,8H2,1H3/t11-/m1/s1
InChIKeyHNBGWAGLHQDUIC-LLVKDONJSA-N
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.59
H-Bond Donors ≤ 50
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 [(2R)-5-oxo-2H-pyran-2-yl] hexanoate?
The IUPAC name of [(2R)-5-oxo-2H-pyran-2-yl] hexanoate (CID 71225016) is [(2R)-5-oxo-2H-pyran-2-yl] hexanoate.
What is the SMILES notation for [(2R)-5-oxo-2H-pyran-2-yl] hexanoate?
The canonical SMILES for [(2R)-5-oxo-2H-pyran-2-yl] hexanoate is CCCCCC(=O)O[C@@H]1C=CC(=O)CO1.
What is the InChIKey of [(2R)-5-oxo-2H-pyran-2-yl] hexanoate?
The InChIKey is HNBGWAGLHQDUIC-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16O4/c1-2-3-4-5-10(13)15-11-7-6-9(12)8-14-11/h6-7,11H,2-5,8H2,1H3/t11-/m1/s1.
What are the key properties of [(2R)-5-oxo-2H-pyran-2-yl] hexanoate?
[(2R)-5-oxo-2H-pyran-2-yl] hexanoate has a molecular weight of 212.25 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5-oxo-2H-pyran-2-yl] hexanoate is sourced from PubChem (CID 71225016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).