1-propyl-7-oxabicyclo[2.2.1]hept-2-ene

C9H14O — CID 141291467

IUPAC1-propyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCC12C=CC(CC1)O2
InChIInChI=1S/C9H14O/c1-2-5-9-6-3-8(10-9)4-7-9/h3,6,8H,2,4-5,7H2,1H3
InChIKeyXYLQJSQNGMJVRP-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.27
Rot. Bonds2

About 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene

1-propyl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 141291467) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name1-propyl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID141291467
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name1-propyl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCCCC12C=CC(CC1)O2
InChIInChI=1S/C9H14O/c1-2-5-9-6-3-8(10-9)4-7-9/h3,6,8H,2,4-5,7H2,1H3
InChIKeyXYLQJSQNGMJVRP-UHFFFAOYSA-N
XLogP2.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-propyl-7-oxabicyclo[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 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene (CID 141291467) is 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene is CCCC12C=CC(CC1)O2.
What is the InChIKey of 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is XYLQJSQNGMJVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-2-5-9-6-3-8(10-9)4-7-9/h3,6,8H,2,4-5,7H2,1H3.
What are the key properties of 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene?
1-propyl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 138.21 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 141291467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).