3-cyclohexylfuran-2,5-dione

C10H12O3 — CID 13328970

IUPAC3-cyclohexylfuran-2,5-dione
SMILESO=C1C=C(C2CCCCC2)C(=O)O1
InChIInChI=1S/C10H12O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyMLMKPOWLMMOBEY-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.58
Rot. Bonds1

About 3-cyclohexylfuran-2,5-dione

3-cyclohexylfuran-2,5-dione (PubChem CID 13328970) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-cyclohexylfuran-2,5-dione.

Molecular Properties

Compound Name3-cyclohexylfuran-2,5-dione
PubChem CID13328970
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-cyclohexylfuran-2,5-dione
SMILESO=C1C=C(C2CCCCC2)C(=O)O1
InChIInChI=1S/C10H12O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h6-7H,1-5H2
InChIKeyMLMKPOWLMMOBEY-UHFFFAOYSA-N
XLogP1.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.58
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-cyclohexylfuran-2,5-dione?
The IUPAC name of 3-cyclohexylfuran-2,5-dione (CID 13328970) is 3-cyclohexylfuran-2,5-dione.
What is the SMILES notation for 3-cyclohexylfuran-2,5-dione?
The canonical SMILES for 3-cyclohexylfuran-2,5-dione is O=C1C=C(C2CCCCC2)C(=O)O1.
What is the InChIKey of 3-cyclohexylfuran-2,5-dione?
The InChIKey is MLMKPOWLMMOBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c11-9-6-8(10(12)13-9)7-4-2-1-3-5-7/h6-7H,1-5H2.
What are the key properties of 3-cyclohexylfuran-2,5-dione?
3-cyclohexylfuran-2,5-dione has a molecular weight of 180.20 g/mol, XLogP of 1.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylfuran-2,5-dione is sourced from PubChem (CID 13328970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).