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

C20H38O2 — CID 59687570

IUPAC3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCCCCCOCC1CCC2OC2C1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17-18-13-14-19-20(16-18)22-19/h18-20H,2-17H2,1H3
InChIKeyADJNZRDOEDZJBD-UHFFFAOYSA-N
MW310.52 g/mol
LogP5.88
Rot. Bonds14

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

3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 59687570) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID59687570
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESCCCCCCCCCCCCCOCC1CCC2OC2C1
InChIInChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17-18-13-14-19-20(16-18)22-19/h18-20H,2-17H2,1H3
InChIKeyADJNZRDOEDZJBD-UHFFFAOYSA-N
XLogP5.88
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.52
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 59687570) is 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane is CCCCCCCCCCCCCOCC1CCC2OC2C1.
What is the InChIKey of 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ADJNZRDOEDZJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-21-17-18-13-14-19-20(16-18)22-19/h18-20H,2-17H2,1H3.
What are the key properties of 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane?
3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 310.52 g/mol, XLogP of 5.88, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tridecoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 59687570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).