2-butylpyran-3,4-dione

C9H12O3 — CID 21397328

IUPAC2-butylpyran-3,4-dione
SMILESCCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C9H12O3/c1-2-3-4-8-9(11)7(10)5-6-12-8/h5-6,8H,2-4H2,1H3
InChIKeyITMOJECVKOLGSQ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds3

About 2-butylpyran-3,4-dione

2-butylpyran-3,4-dione (PubChem CID 21397328) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-butylpyran-3,4-dione.

Molecular Properties

Compound Name2-butylpyran-3,4-dione
PubChem CID21397328
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-butylpyran-3,4-dione
SMILESCCCCC1OC=CC(=O)C1=O
InChIInChI=1S/C9H12O3/c1-2-3-4-8-9(11)7(10)5-6-12-8/h5-6,8H,2-4H2,1H3
InChIKeyITMOJECVKOLGSQ-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
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-butylpyran-3,4-dione?
The IUPAC name of 2-butylpyran-3,4-dione (CID 21397328) is 2-butylpyran-3,4-dione.
What is the SMILES notation for 2-butylpyran-3,4-dione?
The canonical SMILES for 2-butylpyran-3,4-dione is CCCCC1OC=CC(=O)C1=O.
What is the InChIKey of 2-butylpyran-3,4-dione?
The InChIKey is ITMOJECVKOLGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-3-4-8-9(11)7(10)5-6-12-8/h5-6,8H,2-4H2,1H3.
What are the key properties of 2-butylpyran-3,4-dione?
2-butylpyran-3,4-dione has a molecular weight of 168.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpyran-3,4-dione is sourced from PubChem (CID 21397328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).