2-hexylpyran-3,4-dione

C11H16O3 — CID 21397291

IUPAC2-hexylpyran-3,4-dione
SMILESCCCCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C11H16O3/c1-2-3-4-5-6-10-11(13)9(12)7-8-14-10/h7-8,10H,2-6H2,1H3
InChIKeyAMJCYSIBVGUFRM-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds5

About 2-hexylpyran-3,4-dione

2-hexylpyran-3,4-dione (PubChem CID 21397291) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 2-hexylpyran-3,4-dione.

Molecular Properties

Compound Name2-hexylpyran-3,4-dione
PubChem CID21397291
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name2-hexylpyran-3,4-dione
SMILESCCCCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C11H16O3/c1-2-3-4-5-6-10-11(13)9(12)7-8-14-10/h7-8,10H,2-6H2,1H3
InChIKeyAMJCYSIBVGUFRM-UHFFFAOYSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
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-hexylpyran-3,4-dione?
The IUPAC name of 2-hexylpyran-3,4-dione (CID 21397291) is 2-hexylpyran-3,4-dione.
What is the SMILES notation for 2-hexylpyran-3,4-dione?
The canonical SMILES for 2-hexylpyran-3,4-dione is CCCCCCC1OC=CC(=O)C1=O.
What is the InChIKey of 2-hexylpyran-3,4-dione?
The InChIKey is AMJCYSIBVGUFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-2-3-4-5-6-10-11(13)9(12)7-8-14-10/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-hexylpyran-3,4-dione?
2-hexylpyran-3,4-dione has a molecular weight of 196.25 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylpyran-3,4-dione is sourced from PubChem (CID 21397291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).