5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene

C14H24O2 — CID 59748040

IUPAC5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene
SMILESCCOC1C2C=CC(C2)C1CCCCOC
InChIInChI=1S/C14H24O2/c1-3-16-14-12-8-7-11(10-12)13(14)6-4-5-9-15-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyGFXOIXJETBGRFZ-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.03
Rot. Bonds7

About 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene

5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene (PubChem CID 59748040) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene
PubChem CID59748040
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene
SMILESCCOC1C2C=CC(C2)C1CCCCOC
InChIInChI=1S/C14H24O2/c1-3-16-14-12-8-7-11(10-12)13(14)6-4-5-9-15-2/h7-8,11-14H,3-6,9-10H2,1-2H3
InChIKeyGFXOIXJETBGRFZ-UHFFFAOYSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene (CID 59748040) is 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene is CCOC1C2C=CC(C2)C1CCCCOC.
What is the InChIKey of 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene?
The InChIKey is GFXOIXJETBGRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-16-14-12-8-7-11(10-12)13(14)6-4-5-9-15-2/h7-8,11-14H,3-6,9-10H2,1-2H3.
What are the key properties of 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene?
5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene has a molecular weight of 224.34 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-6-(4-methoxybutyl)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59748040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).