3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione

C12H16O4 — CID 59706537

IUPAC3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione
SMILESCC(C)C1=C(C2CCOCC2)C(=O)OC1=O
InChIInChI=1S/C12H16O4/c1-7(2)9-10(12(14)16-11(9)13)8-3-5-15-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyTVZFZNIZAJEDOD-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.45
Rot. Bonds2

About 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione

3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione (PubChem CID 59706537) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione.

Molecular Properties

Compound Name3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione
PubChem CID59706537
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione
SMILESCC(C)C1=C(C2CCOCC2)C(=O)OC1=O
InChIInChI=1S/C12H16O4/c1-7(2)9-10(12(14)16-11(9)13)8-3-5-15-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyTVZFZNIZAJEDOD-UHFFFAOYSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione?
The IUPAC name of 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione (CID 59706537) is 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione.
What is the SMILES notation for 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione?
The canonical SMILES for 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione is CC(C)C1=C(C2CCOCC2)C(=O)OC1=O.
What is the InChIKey of 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione?
The InChIKey is TVZFZNIZAJEDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7(2)9-10(12(14)16-11(9)13)8-3-5-15-6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione?
3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione has a molecular weight of 224.26 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-4-propan-2-ylfuran-2,5-dione is sourced from PubChem (CID 59706537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).