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

C12H20O2 — CID 22336752

IUPAC5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene
SMILESCCCOC(C)OC1CC2C=CC1C2
InChIInChI=1S/C12H20O2/c1-3-6-13-9(2)14-12-8-10-4-5-11(12)7-10/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeyFOMRRGTZFLQTKO-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.74
Rot. Bonds5

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

5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene (PubChem CID 22336752) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene
PubChem CID22336752
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene
SMILESCCCOC(C)OC1CC2C=CC1C2
InChIInChI=1S/C12H20O2/c1-3-6-13-9(2)14-12-8-10-4-5-11(12)7-10/h4-5,9-12H,3,6-8H2,1-2H3
InChIKeyFOMRRGTZFLQTKO-UHFFFAOYSA-N
XLogP2.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene (CID 22336752) is 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene is CCCOC(C)OC1CC2C=CC1C2.
What is the InChIKey of 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene?
The InChIKey is FOMRRGTZFLQTKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-3-6-13-9(2)14-12-8-10-4-5-11(12)7-10/h4-5,9-12H,3,6-8H2,1-2H3.
What are the key properties of 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene?
5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene has a molecular weight of 196.29 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-propoxyethoxy)bicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 22336752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).