3-hydroxy-2-octan-3-ylpyran-4-one

C13H20O3 — CID 54281538

IUPAC3-hydroxy-2-octan-3-ylpyran-4-one
SMILESCCCCCC(CC)c1occc(=O)c1O
InChIInChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)13-12(15)11(14)8-9-16-13/h8-10,15H,3-7H2,1-2H3
InChIKeyRRCXREUFAFRNRT-UHFFFAOYSA-N
MW224.30 g/mol
LogP3.42
Rot. Bonds6

About 3-hydroxy-2-octan-3-ylpyran-4-one

3-hydroxy-2-octan-3-ylpyran-4-one (PubChem CID 54281538) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-hydroxy-2-octan-3-ylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-octan-3-ylpyran-4-one
PubChem CID54281538
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name3-hydroxy-2-octan-3-ylpyran-4-one
SMILESCCCCCC(CC)c1occc(=O)c1O
InChIInChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)13-12(15)11(14)8-9-16-13/h8-10,15H,3-7H2,1-2H3
InChIKeyRRCXREUFAFRNRT-UHFFFAOYSA-N
XLogP3.42
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-2-octan-3-ylpyran-4-one?
The IUPAC name of 3-hydroxy-2-octan-3-ylpyran-4-one (CID 54281538) is 3-hydroxy-2-octan-3-ylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-octan-3-ylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-octan-3-ylpyran-4-one is CCCCCC(CC)c1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-octan-3-ylpyran-4-one?
The InChIKey is RRCXREUFAFRNRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)13-12(15)11(14)8-9-16-13/h8-10,15H,3-7H2,1-2H3.
What are the key properties of 3-hydroxy-2-octan-3-ylpyran-4-one?
3-hydroxy-2-octan-3-ylpyran-4-one has a molecular weight of 224.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-octan-3-ylpyran-4-one is sourced from PubChem (CID 54281538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).