5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene

C11H14 — CID 54145827

IUPAC5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene
SMILESC=CC=CC1CC2C=CC1C2
InChIInChI=1S/C11H14/c1-2-3-4-10-7-9-5-6-11(10)8-9/h2-6,9-11H,1,7-8H2
InChIKeyOEHSOYQZDSWJKX-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.94
Rot. Bonds2

About 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene

5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene (PubChem CID 54145827) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene
PubChem CID54145827
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene
SMILESC=CC=CC1CC2C=CC1C2
InChIInChI=1S/C11H14/c1-2-3-4-10-7-9-5-6-11(10)8-9/h2-6,9-11H,1,7-8H2
InChIKeyOEHSOYQZDSWJKX-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene (CID 54145827) is 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene is C=CC=CC1CC2C=CC1C2.
What is the InChIKey of 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene?
The InChIKey is OEHSOYQZDSWJKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14/c1-2-3-4-10-7-9-5-6-11(10)8-9/h2-6,9-11H,1,7-8H2.
What are the key properties of 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene?
5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene has a molecular weight of 146.23 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-buta-1,3-dienylbicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 54145827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).