2-(2-methylpropyl)pyran-3,4-dione

C9H12O3 — CID 21397322

IUPAC2-(2-methylpropyl)pyran-3,4-dione
SMILESCC(C)CC1OC=CC(=O)C1=O
InChIInChI=1S/C9H12O3/c1-6(2)5-8-9(11)7(10)3-4-12-8/h3-4,6,8H,5H2,1-2H3
InChIKeyKLAVXOVKFQHWDE-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.08
Rot. Bonds2

About 2-(2-methylpropyl)pyran-3,4-dione

2-(2-methylpropyl)pyran-3,4-dione (PubChem CID 21397322) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(2-methylpropyl)pyran-3,4-dione.

Molecular Properties

Compound Name2-(2-methylpropyl)pyran-3,4-dione
PubChem CID21397322
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(2-methylpropyl)pyran-3,4-dione
SMILESCC(C)CC1OC=CC(=O)C1=O
InChIInChI=1S/C9H12O3/c1-6(2)5-8-9(11)7(10)3-4-12-8/h3-4,6,8H,5H2,1-2H3
InChIKeyKLAVXOVKFQHWDE-UHFFFAOYSA-N
XLogP1.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)pyran-3,4-dione?
The IUPAC name of 2-(2-methylpropyl)pyran-3,4-dione (CID 21397322) is 2-(2-methylpropyl)pyran-3,4-dione.
What is the SMILES notation for 2-(2-methylpropyl)pyran-3,4-dione?
The canonical SMILES for 2-(2-methylpropyl)pyran-3,4-dione is CC(C)CC1OC=CC(=O)C1=O.
What is the InChIKey of 2-(2-methylpropyl)pyran-3,4-dione?
The InChIKey is KLAVXOVKFQHWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6(2)5-8-9(11)7(10)3-4-12-8/h3-4,6,8H,5H2,1-2H3.
What are the key properties of 2-(2-methylpropyl)pyran-3,4-dione?
2-(2-methylpropyl)pyran-3,4-dione has a molecular weight of 168.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)pyran-3,4-dione is sourced from PubChem (CID 21397322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).