3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane

C17H32O3 — CID 21019136

IUPAC3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COCCOCC1CCC2OC2C1
InChIInChI=1S/C17H32O3/c1-3-5-6-14(4-2)12-18-9-10-19-13-15-7-8-16-17(11-15)20-16/h14-17H,3-13H2,1-2H3
InChIKeyTUJKHCXFHYLKQS-UHFFFAOYSA-N
MW284.44 g/mol
LogP3.80
Rot. Bonds11

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

3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 21019136) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID21019136
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Name3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCCCCC(CC)COCCOCC1CCC2OC2C1
InChIInChI=1S/C17H32O3/c1-3-5-6-14(4-2)12-18-9-10-19-13-15-7-8-16-17(11-15)20-16/h14-17H,3-13H2,1-2H3
InChIKeyTUJKHCXFHYLKQS-UHFFFAOYSA-N
XLogP3.80
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 21019136) is 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is CCCCC(CC)COCCOCC1CCC2OC2C1.
What is the InChIKey of 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is TUJKHCXFHYLKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-3-5-6-14(4-2)12-18-9-10-19-13-15-7-8-16-17(11-15)20-16/h14-17H,3-13H2,1-2H3.
What are the key properties of 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 284.44 g/mol, XLogP of 3.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethylhexoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 21019136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).