5-butoxybicyclo[2.2.1]hept-2-ene

C11H18O — CID 22335856

IUPAC5-butoxybicyclo[2.2.1]hept-2-ene
SMILESCCCCOC1CC2C=CC1C2
InChIInChI=1S/C11H18O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyBKKJBUGUSRGLHB-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.77
Rot. Bonds4

About 5-butoxybicyclo[2.2.1]hept-2-ene

5-butoxybicyclo[2.2.1]hept-2-ene (PubChem CID 22335856) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-butoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-butoxybicyclo[2.2.1]hept-2-ene
PubChem CID22335856
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-butoxybicyclo[2.2.1]hept-2-ene
SMILESCCCCOC1CC2C=CC1C2
InChIInChI=1S/C11H18O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3
InChIKeyBKKJBUGUSRGLHB-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-butoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-butoxybicyclo[2.2.1]hept-2-ene (CID 22335856) is 5-butoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-butoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-butoxybicyclo[2.2.1]hept-2-ene is CCCCOC1CC2C=CC1C2.
What is the InChIKey of 5-butoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is BKKJBUGUSRGLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h4-5,9-11H,2-3,6-8H2,1H3.
What are the key properties of 5-butoxybicyclo[2.2.1]hept-2-ene?
5-butoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 166.26 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22335856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).