4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane

C13H24O3 — CID 101433727

IUPAC4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane
SMILESCCCCCCCC12OCC(CC)(CO1)O2
InChIInChI=1S/C13H24O3/c1-3-5-6-7-8-9-13-14-10-12(4-2,16-13)11-15-13/h3-11H2,1-2H3
InChIKeyKMEOEPWQDKXKJG-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.23
Rot. Bonds7

About 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane

4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane (PubChem CID 101433727) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane
PubChem CID101433727
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane
SMILESCCCCCCCC12OCC(CC)(CO1)O2
InChIInChI=1S/C13H24O3/c1-3-5-6-7-8-9-13-14-10-12(4-2,16-13)11-15-13/h3-11H2,1-2H3
InChIKeyKMEOEPWQDKXKJG-UHFFFAOYSA-N
XLogP3.23
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The IUPAC name of 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane (CID 101433727) is 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The canonical SMILES for 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane is CCCCCCCC12OCC(CC)(CO1)O2.
What is the InChIKey of 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane?
The InChIKey is KMEOEPWQDKXKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-5-6-7-8-9-13-14-10-12(4-2,16-13)11-15-13/h3-11H2,1-2H3.
What are the key properties of 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane?
4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane has a molecular weight of 228.33 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-heptyl-2,6,7-trioxabicyclo[2.2.1]heptane is sourced from PubChem (CID 101433727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).