2-nonylpyran-3,4-dione

C14H22O3 — CID 21397304

IUPAC2-nonylpyran-3,4-dione
SMILESCCCCCCCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h10-11,13H,2-9H2,1H3
InChIKeyANWFAPWCGSNIDS-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.18
Rot. Bonds8

About 2-nonylpyran-3,4-dione

2-nonylpyran-3,4-dione (PubChem CID 21397304) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-nonylpyran-3,4-dione.

Molecular Properties

Compound Name2-nonylpyran-3,4-dione
PubChem CID21397304
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-nonylpyran-3,4-dione
SMILESCCCCCCCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h10-11,13H,2-9H2,1H3
InChIKeyANWFAPWCGSNIDS-UHFFFAOYSA-N
XLogP3.18
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.18
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-nonylpyran-3,4-dione?
The IUPAC name of 2-nonylpyran-3,4-dione (CID 21397304) is 2-nonylpyran-3,4-dione.
What is the SMILES notation for 2-nonylpyran-3,4-dione?
The canonical SMILES for 2-nonylpyran-3,4-dione is CCCCCCCCCC1OC=CC(=O)C1=O.
What is the InChIKey of 2-nonylpyran-3,4-dione?
The InChIKey is ANWFAPWCGSNIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h10-11,13H,2-9H2,1H3.
What are the key properties of 2-nonylpyran-3,4-dione?
2-nonylpyran-3,4-dione has a molecular weight of 238.33 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonylpyran-3,4-dione is sourced from PubChem (CID 21397304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).