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

C13H24O3 — CID 21019137

IUPAC3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCOCCOCC1CCC2OC2C1
InChIInChI=1S/C13H24O3/c1-2-3-6-14-7-8-15-10-11-4-5-12-13(9-11)16-12/h11-13H,2-10H2,1H3
InChIKeyXMFGAZNYDJAHKQ-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.39
Rot. Bonds8

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

3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 21019137) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID21019137
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCOCCOCC1CCC2OC2C1
InChIInChI=1S/C13H24O3/c1-2-3-6-14-7-8-15-10-11-4-5-12-13(9-11)16-12/h11-13H,2-10H2,1H3
InChIKeyXMFGAZNYDJAHKQ-UHFFFAOYSA-N
XLogP2.39
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.39
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-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 21019137) is 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCCOCCOCC1CCC2OC2C1.
What is the InChIKey of 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is XMFGAZNYDJAHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-2-3-6-14-7-8-15-10-11-4-5-12-13(9-11)16-12/h11-13H,2-10H2,1H3.
What are the key properties of 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 228.33 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 21019137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).