2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane

C13H22O5 — CID 59502484

IUPAC2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane
SMILESC(COCC1CO1)OCCOC1CC2CCC1O2
InChIInChI=1S/C13H22O5/c1-2-12-13(7-10(1)18-12)16-6-5-14-3-4-15-8-11-9-17-11/h10-13H,1-9H2
InChIKeyKTBAOMBCTREEFT-UHFFFAOYSA-N
MW258.31 g/mol
LogP0.75
Rot. Bonds9

About 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane

2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane (PubChem CID 59502484) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane
PubChem CID59502484
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane
SMILESC(COCC1CO1)OCCOC1CC2CCC1O2
InChIInChI=1S/C13H22O5/c1-2-12-13(7-10(1)18-12)16-6-5-14-3-4-15-8-11-9-17-11/h10-13H,1-9H2
InChIKeyKTBAOMBCTREEFT-UHFFFAOYSA-N
XLogP0.75
TPSA49.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane (CID 59502484) is 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane is C(COCC1CO1)OCCOC1CC2CCC1O2.
What is the InChIKey of 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane?
The InChIKey is KTBAOMBCTREEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5/c1-2-12-13(7-10(1)18-12)16-6-5-14-3-4-15-8-11-9-17-11/h10-13H,1-9H2.
What are the key properties of 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane?
2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 258.31 g/mol, XLogP of 0.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(oxiran-2-ylmethoxy)ethoxy]ethoxy]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 59502484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).