3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane

C15H28O2 — CID 22222980

IUPAC3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COCC1CCC2OC2C1
InChIInChI=1S/C15H28O2/c1-3-5-6-12(4-2)10-16-11-13-7-8-14-15(9-13)17-14/h12-15H,3-11H2,1-2H3
InChIKeyGLIFZBQQDZDNPI-UHFFFAOYSA-N
MW240.39 g/mol
LogP3.79
Rot. Bonds8

About 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane

3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 22222980) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID22222980
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COCC1CCC2OC2C1
InChIInChI=1S/C15H28O2/c1-3-5-6-12(4-2)10-16-11-13-7-8-14-15(9-13)17-14/h12-15H,3-11H2,1-2H3
InChIKeyGLIFZBQQDZDNPI-UHFFFAOYSA-N
XLogP3.79
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 22222980) is 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCCC(CC)COCC1CCC2OC2C1.
What is the InChIKey of 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is GLIFZBQQDZDNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-5-6-12(4-2)10-16-11-13-7-8-14-15(9-13)17-14/h12-15H,3-11H2,1-2H3.
What are the key properties of 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane?
3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 240.39 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylhexoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 22222980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).