5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene

C14H20F2O2 — CID 69022795

IUPAC5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC1(OC(F)(F)C2CC3C=CC2O3)CCCC1
InChIInChI=1S/C14H20F2O2/c1-2-13(7-3-4-8-13)18-14(15,16)11-9-10-5-6-12(11)17-10/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyWCDGPLUWMZIMEM-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.66
Rot. Bonds4

About 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene

5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 69022795) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID69022795
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCC1(OC(F)(F)C2CC3C=CC2O3)CCCC1
InChIInChI=1S/C14H20F2O2/c1-2-13(7-3-4-8-13)18-14(15,16)11-9-10-5-6-12(11)17-10/h5-6,10-12H,2-4,7-9H2,1H3
InChIKeyWCDGPLUWMZIMEM-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene (CID 69022795) is 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene is CCC1(OC(F)(F)C2CC3C=CC2O3)CCCC1.
What is the InChIKey of 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is WCDGPLUWMZIMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-2-13(7-3-4-8-13)18-14(15,16)11-9-10-5-6-12(11)17-10/h5-6,10-12H,2-4,7-9H2,1H3.
What are the key properties of 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene?
5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 258.31 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-ethylcyclopentyl)oxy-difluoromethyl]-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 69022795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).