1-propoxy-7-oxabicyclo[4.1.0]heptane

C9H16O2 — CID 54126480

IUPAC1-propoxy-7-oxabicyclo[4.1.0]heptane
SMILESCCCOC12CCCCC1O2
InChIInChI=1S/C9H16O2/c1-2-7-10-9-6-4-3-5-8(9)11-9/h8H,2-7H2,1H3
InChIKeyNRHPYDNOKZKPGX-UHFFFAOYSA-N
MW156.22 g/mol
LogP2.08
Rot. Bonds3

About 1-propoxy-7-oxabicyclo[4.1.0]heptane

1-propoxy-7-oxabicyclo[4.1.0]heptane (PubChem CID 54126480) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 1-propoxy-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-propoxy-7-oxabicyclo[4.1.0]heptane
PubChem CID54126480
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name1-propoxy-7-oxabicyclo[4.1.0]heptane
SMILESCCCOC12CCCCC1O2
InChIInChI=1S/C9H16O2/c1-2-7-10-9-6-4-3-5-8(9)11-9/h8H,2-7H2,1H3
InChIKeyNRHPYDNOKZKPGX-UHFFFAOYSA-N
XLogP2.08
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-propoxy-7-oxabicyclo[4.1.0]heptane 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-propoxy-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-propoxy-7-oxabicyclo[4.1.0]heptane (CID 54126480) is 1-propoxy-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-propoxy-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-propoxy-7-oxabicyclo[4.1.0]heptane is CCCOC12CCCCC1O2.
What is the InChIKey of 1-propoxy-7-oxabicyclo[4.1.0]heptane?
The InChIKey is NRHPYDNOKZKPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-2-7-10-9-6-4-3-5-8(9)11-9/h8H,2-7H2,1H3.
What are the key properties of 1-propoxy-7-oxabicyclo[4.1.0]heptane?
1-propoxy-7-oxabicyclo[4.1.0]heptane has a molecular weight of 156.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 54126480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).