5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene

C13H22O2 — CID 22336772

IUPAC5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OC1CC2C=CC1C2
InChIInChI=1S/C13H22O2/c1-3-4-7-14-10(2)15-13-9-11-5-6-12(13)8-11/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyQWWHPJVERQYDGX-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.13
Rot. Bonds6

About 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene

5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene (PubChem CID 22336772) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene
PubChem CID22336772
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene
SMILESCCCCOC(C)OC1CC2C=CC1C2
InChIInChI=1S/C13H22O2/c1-3-4-7-14-10(2)15-13-9-11-5-6-12(13)8-11/h5-6,10-13H,3-4,7-9H2,1-2H3
InChIKeyQWWHPJVERQYDGX-UHFFFAOYSA-N
XLogP3.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene (CID 22336772) is 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene is CCCCOC(C)OC1CC2C=CC1C2.
What is the InChIKey of 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene?
The InChIKey is QWWHPJVERQYDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-7-14-10(2)15-13-9-11-5-6-12(13)8-11/h5-6,10-13H,3-4,7-9H2,1-2H3.
What are the key properties of 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene?
5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene has a molecular weight of 210.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-butoxyethoxy)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22336772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).