3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane

C12H22O4 — CID 146705904

IUPAC3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
SMILESCOC(CCC1CCC2OC2C1)(OC)OC
InChIInChI=1S/C12H22O4/c1-13-12(14-2,15-3)7-6-9-4-5-10-11(8-9)16-10/h9-11H,4-8H2,1-3H3
InChIKeyQYALSMZSMYFWCO-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.93
Rot. Bonds6

About 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane

3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 146705904) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID146705904
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane
SMILESCOC(CCC1CCC2OC2C1)(OC)OC
InChIInChI=1S/C12H22O4/c1-13-12(14-2,15-3)7-6-9-4-5-10-11(8-9)16-10/h9-11H,4-8H2,1-3H3
InChIKeyQYALSMZSMYFWCO-UHFFFAOYSA-N
XLogP1.93
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3,3,3-trimethoxypropyl)-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 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane (CID 146705904) is 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane is COC(CCC1CCC2OC2C1)(OC)OC.
What is the InChIKey of 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is QYALSMZSMYFWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-13-12(14-2,15-3)7-6-9-4-5-10-11(8-9)16-10/h9-11H,4-8H2,1-3H3.
What are the key properties of 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane?
3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 230.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3,3-trimethoxypropyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 146705904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).