5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione

C15H20O3 — CID 131731366

IUPAC5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
SMILESCCCCC1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C11H18.C4H2O3/c1-2-3-4-10-7-9-5-6-11(10)8-9;5-3-1-2-4(6)7-3/h5-6,9-11H,2-4,7-8H2,1H3;1-2H
InChIKeySCKUESNWIBJVJV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.01
Rot. Bonds3

About 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione

5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione (PubChem CID 131731366) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione.

Molecular Properties

Compound Name5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
PubChem CID131731366
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
SMILESCCCCC1CC2C=CC1C2.O=C1C=CC(=O)O1
InChIInChI=1S/C11H18.C4H2O3/c1-2-3-4-10-7-9-5-6-11(10)8-9;5-3-1-2-4(6)7-3/h5-6,9-11H,2-4,7-8H2,1H3;1-2H
InChIKeySCKUESNWIBJVJV-UHFFFAOYSA-N
XLogP3.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
The IUPAC name of 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione (CID 131731366) is 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione.
What is the SMILES notation for 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
The canonical SMILES for 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione is CCCCC1CC2C=CC1C2.O=C1C=CC(=O)O1.
What is the InChIKey of 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
The InChIKey is SCKUESNWIBJVJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C4H2O3/c1-2-3-4-10-7-9-5-6-11(10)8-9;5-3-1-2-4(6)7-3/h5-6,9-11H,2-4,7-8H2,1H3;1-2H.
What are the key properties of 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione?
5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione has a molecular weight of 248.32 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione is sourced from PubChem (CID 131731366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).