2-hexylbicyclo[2.2.1]hept-1-ene

C13H22 — CID 18386412

IUPAC2-hexylbicyclo[2.2.1]hept-1-ene
SMILESCCCCCCC1=C2CCC(C1)C2
InChIInChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h11H,2-10H2,1H3
InChIKeyJSGLTSYLTKMFIP-UHFFFAOYSA-N
MW178.32 g/mol
LogP4.46
Rot. Bonds5

About 2-hexylbicyclo[2.2.1]hept-1-ene

2-hexylbicyclo[2.2.1]hept-1-ene (PubChem CID 18386412) has the molecular formula C13H22 and a molecular weight of 178.32 g/mol. Its IUPAC name is 2-hexylbicyclo[2.2.1]hept-1-ene.

Molecular Properties

Compound Name2-hexylbicyclo[2.2.1]hept-1-ene
PubChem CID18386412
Molecular FormulaC13H22
Molecular Weight178.32 g/mol
Exact Mass178.17
IUPAC Name2-hexylbicyclo[2.2.1]hept-1-ene
SMILESCCCCCCC1=C2CCC(C1)C2
InChIInChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h11H,2-10H2,1H3
InChIKeyJSGLTSYLTKMFIP-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.32
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexylbicyclo[2.2.1]hept-1-ene?
The IUPAC name of 2-hexylbicyclo[2.2.1]hept-1-ene (CID 18386412) is 2-hexylbicyclo[2.2.1]hept-1-ene.
What is the SMILES notation for 2-hexylbicyclo[2.2.1]hept-1-ene?
The canonical SMILES for 2-hexylbicyclo[2.2.1]hept-1-ene is CCCCCCC1=C2CCC(C1)C2.
What is the InChIKey of 2-hexylbicyclo[2.2.1]hept-1-ene?
The InChIKey is JSGLTSYLTKMFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22/c1-2-3-4-5-6-12-9-11-7-8-13(12)10-11/h11H,2-10H2,1H3.
What are the key properties of 2-hexylbicyclo[2.2.1]hept-1-ene?
2-hexylbicyclo[2.2.1]hept-1-ene has a molecular weight of 178.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylbicyclo[2.2.1]hept-1-ene is sourced from PubChem (CID 18386412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).