1-butoxybicyclo[2.2.1]hept-2-ene

C11H18O — CID 66877328

IUPAC1-butoxybicyclo[2.2.1]hept-2-ene
SMILESCCCCOC12C=CC(CC1)C2
InChIInChI=1S/C11H18O/c1-2-3-8-12-11-6-4-10(9-11)5-7-11/h4,6,10H,2-3,5,7-9H2,1H3
InChIKeyGRAIMOZJVMIRMB-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.91
Rot. Bonds4

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

1-butoxybicyclo[2.2.1]hept-2-ene (PubChem CID 66877328) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-butoxybicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-butoxybicyclo[2.2.1]hept-2-ene
PubChem CID66877328
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-butoxybicyclo[2.2.1]hept-2-ene
SMILESCCCCOC12C=CC(CC1)C2
InChIInChI=1S/C11H18O/c1-2-3-8-12-11-6-4-10(9-11)5-7-11/h4,6,10H,2-3,5,7-9H2,1H3
InChIKeyGRAIMOZJVMIRMB-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
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 1-butoxybicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-butoxybicyclo[2.2.1]hept-2-ene (CID 66877328) is 1-butoxybicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-butoxybicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-butoxybicyclo[2.2.1]hept-2-ene is CCCCOC12C=CC(CC1)C2.
What is the InChIKey of 1-butoxybicyclo[2.2.1]hept-2-ene?
The InChIKey is GRAIMOZJVMIRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-8-12-11-6-4-10(9-11)5-7-11/h4,6,10H,2-3,5,7-9H2,1H3.
What are the key properties of 1-butoxybicyclo[2.2.1]hept-2-ene?
1-butoxybicyclo[2.2.1]hept-2-ene has a molecular weight of 166.26 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxybicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 66877328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).