2-butoxybicyclo[2.2.1]hept-1-ene

C11H18O — CID 22335958

IUPAC2-butoxybicyclo[2.2.1]hept-1-ene
SMILESCCCCOC1=C2CCC(C2)C1
InChIInChI=1S/C11H18O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h9H,2-8H2,1H3
InChIKeyJQYXIEAMPAMSEF-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.26
Rot. Bonds4

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

2-butoxybicyclo[2.2.1]hept-1-ene (PubChem CID 22335958) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-butoxybicyclo[2.2.1]hept-1-ene.

Molecular Properties

Compound Name2-butoxybicyclo[2.2.1]hept-1-ene
PubChem CID22335958
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-butoxybicyclo[2.2.1]hept-1-ene
SMILESCCCCOC1=C2CCC(C2)C1
InChIInChI=1S/C11H18O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h9H,2-8H2,1H3
InChIKeyJQYXIEAMPAMSEF-UHFFFAOYSA-N
XLogP3.26
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 ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-butoxybicyclo[2.2.1]hept-1-ene?
The IUPAC name of 2-butoxybicyclo[2.2.1]hept-1-ene (CID 22335958) is 2-butoxybicyclo[2.2.1]hept-1-ene.
What is the SMILES notation for 2-butoxybicyclo[2.2.1]hept-1-ene?
The canonical SMILES for 2-butoxybicyclo[2.2.1]hept-1-ene is CCCCOC1=C2CCC(C2)C1.
What is the InChIKey of 2-butoxybicyclo[2.2.1]hept-1-ene?
The InChIKey is JQYXIEAMPAMSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-6-12-11-8-9-4-5-10(11)7-9/h9H,2-8H2,1H3.
What are the key properties of 2-butoxybicyclo[2.2.1]hept-1-ene?
2-butoxybicyclo[2.2.1]hept-1-ene has a molecular weight of 166.26 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybicyclo[2.2.1]hept-1-ene is sourced from PubChem (CID 22335958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).