3-propan-2-yloxane-2,6-dione

C8H12O3 — CID 14294878

IUPAC3-propan-2-yloxane-2,6-dione
SMILESCC(C)C1CCC(=O)OC1=O
InChIInChI=1S/C8H12O3/c1-5(2)6-3-4-7(9)11-8(6)10/h5-6H,3-4H2,1-2H3
InChIKeyZEBMHOIUMZCESX-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.12
Rot. Bonds1

About 3-propan-2-yloxane-2,6-dione

3-propan-2-yloxane-2,6-dione (PubChem CID 14294878) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 3-propan-2-yloxane-2,6-dione.

Molecular Properties

Compound Name3-propan-2-yloxane-2,6-dione
PubChem CID14294878
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name3-propan-2-yloxane-2,6-dione
SMILESCC(C)C1CCC(=O)OC1=O
InChIInChI=1S/C8H12O3/c1-5(2)6-3-4-7(9)11-8(6)10/h5-6H,3-4H2,1-2H3
InChIKeyZEBMHOIUMZCESX-UHFFFAOYSA-N
XLogP1.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxane-2,6-dione?
The IUPAC name of 3-propan-2-yloxane-2,6-dione (CID 14294878) is 3-propan-2-yloxane-2,6-dione.
What is the SMILES notation for 3-propan-2-yloxane-2,6-dione?
The canonical SMILES for 3-propan-2-yloxane-2,6-dione is CC(C)C1CCC(=O)OC1=O.
What is the InChIKey of 3-propan-2-yloxane-2,6-dione?
The InChIKey is ZEBMHOIUMZCESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-5(2)6-3-4-7(9)11-8(6)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-propan-2-yloxane-2,6-dione?
3-propan-2-yloxane-2,6-dione has a molecular weight of 156.18 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxane-2,6-dione is sourced from PubChem (CID 14294878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).