[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C17H20O3 — CID 58734452

IUPAC[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1(c2ccco2)CCCC1)C1CC2C=CC1C2
InChIInChI=1S/C17H20O3/c18-16(14-11-12-5-6-13(14)10-12)20-17(7-1-2-8-17)15-4-3-9-19-15/h3-6,9,12-14H,1-2,7-8,10-11H2
InChIKeyLQJDDBAWXWVRTK-UHFFFAOYSA-N
MW272.34 g/mol
LogP3.80
Rot. Bonds3

About [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 58734452) has the molecular formula C17H20O3 and a molecular weight of 272.34 g/mol. Its IUPAC name is [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID58734452
Molecular FormulaC17H20O3
Molecular Weight272.34 g/mol
Exact Mass272.14
IUPAC Name[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC1(c2ccco2)CCCC1)C1CC2C=CC1C2
InChIInChI=1S/C17H20O3/c18-16(14-11-12-5-6-13(14)10-12)20-17(7-1-2-8-17)15-4-3-9-19-15/h3-6,9,12-14H,1-2,7-8,10-11H2
InChIKeyLQJDDBAWXWVRTK-UHFFFAOYSA-N
XLogP3.80
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 58734452) is [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC1(c2ccco2)CCCC1)C1CC2C=CC1C2.
What is the InChIKey of [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LQJDDBAWXWVRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O3/c18-16(14-11-12-5-6-13(14)10-12)20-17(7-1-2-8-17)15-4-3-9-19-15/h3-6,9,12-14H,1-2,7-8,10-11H2.
What are the key properties of [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 272.34 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 58734452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).