2-octan-3-ylpyran-3,4-dione

C13H20O3 — CID 21397293

IUPAC2-octan-3-ylpyran-3,4-dione
SMILESCCCCCC(CC)C1OC=CC(=O)C1=O
InChIInChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)13-12(15)11(14)8-9-16-13/h8-10,13H,3-7H2,1-2H3
InChIKeyCCPUIJMQHNUWCX-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.64
Rot. Bonds6

About 2-octan-3-ylpyran-3,4-dione

2-octan-3-ylpyran-3,4-dione (PubChem CID 21397293) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2-octan-3-ylpyran-3,4-dione.

Molecular Properties

Compound Name2-octan-3-ylpyran-3,4-dione
PubChem CID21397293
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2-octan-3-ylpyran-3,4-dione
SMILESCCCCCC(CC)C1OC=CC(=O)C1=O
InChIInChI=1S/C13H20O3/c1-3-5-6-7-10(4-2)13-12(15)11(14)8-9-16-13/h8-10,13H,3-7H2,1-2H3
InChIKeyCCPUIJMQHNUWCX-UHFFFAOYSA-N
XLogP2.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octan-3-ylpyran-3,4-dione?
The IUPAC name of 2-octan-3-ylpyran-3,4-dione (CID 21397293) is 2-octan-3-ylpyran-3,4-dione.
What is the SMILES notation for 2-octan-3-ylpyran-3,4-dione?
The canonical SMILES for 2-octan-3-ylpyran-3,4-dione is CCCCCC(CC)C1OC=CC(=O)C1=O.
What is the InChIKey of 2-octan-3-ylpyran-3,4-dione?
The InChIKey is CCPUIJMQHNUWCX-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/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 2-octan-3-ylpyran-3,4-dione?
2-octan-3-ylpyran-3,4-dione has a molecular weight of 224.30 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-ylpyran-3,4-dione is sourced from PubChem (CID 21397293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).