3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane

C12H22O3 — CID 20662820

IUPAC3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCOCCCOCC1CCC2OC2C1
InChIInChI=1S/C12H22O3/c1-2-13-6-3-7-14-9-10-4-5-11-12(8-10)15-11/h10-12H,2-9H2,1H3
InChIKeyMXSNRRNFUBVLGN-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.00
Rot. Bonds7

About 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane

3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 20662820) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID20662820
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCOCCCOCC1CCC2OC2C1
InChIInChI=1S/C12H22O3/c1-2-13-6-3-7-14-9-10-4-5-11-12(8-10)15-11/h10-12H,2-9H2,1H3
InChIKeyMXSNRRNFUBVLGN-UHFFFAOYSA-N
XLogP2.00
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.00
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-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 20662820) is 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCOCCCOCC1CCC2OC2C1.
What is the InChIKey of 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is MXSNRRNFUBVLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-2-13-6-3-7-14-9-10-4-5-11-12(8-10)15-11/h10-12H,2-9H2,1H3.
What are the key properties of 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane?
3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 214.30 g/mol, XLogP of 2.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20662820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).