3-propyl-2,6,7-trioxabicyclo[2.2.2]octane

C8H14O3 — CID 23172287

IUPAC3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC1OC2OCC1CO2
InChIInChI=1S/C8H14O3/c1-2-3-7-6-4-9-8(11-7)10-5-6/h6-8H,2-5H2,1H3
InChIKeyXDRAZBUIYGKPRA-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.13
Rot. Bonds2

About 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane

3-propyl-2,6,7-trioxabicyclo[2.2.2]octane (PubChem CID 23172287) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
PubChem CID23172287
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name3-propyl-2,6,7-trioxabicyclo[2.2.2]octane
SMILESCCCC1OC2OCC1CO2
InChIInChI=1S/C8H14O3/c1-2-3-7-6-4-9-8(11-7)10-5-6/h6-8H,2-5H2,1H3
InChIKeyXDRAZBUIYGKPRA-UHFFFAOYSA-N
XLogP1.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-propyl-3-oxabicyclo[3.1.1]heptane
CID 153373872
(2S,3S)-2-methyl-3-propyloxirane
CID 22844896
(2R,3R)-2-(2-bromoethyl)-3-propyl-1,4-dioxane
CID 97304593
3,5-dimethyl-2-propyloxane
CID 91467141
(2R,3R)-3-propyloxirane-2-carbaldehyde
CID 101237657
(2R,3S)-2-butyl-3-propyloxirane
CID 13394975
3-(3-propyloxiran-2-yl)propanal
CID 86201018
(2S,4R)-2-methyl-4-propyl-1,3-dioxolane
CID 131847771
2-propyl-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 22910604
(2S,3R)-2-(bromomethyl)-3-propyloxirane
CID 11073978
(3S,3aR,6R,6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 59336408
(6aR)-3,6-dipropyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 137382626

Frequently Asked Questions

What is the IUPAC name of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The IUPAC name of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane (CID 23172287) is 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane.
What is the SMILES notation for 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The canonical SMILES for 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane is CCCC1OC2OCC1CO2.
What is the InChIKey of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
The InChIKey is XDRAZBUIYGKPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-3-7-6-4-9-8(11-7)10-5-6/h6-8H,2-5H2,1H3.
What are the key properties of 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane?
3-propyl-2,6,7-trioxabicyclo[2.2.2]octane has a molecular weight of 158.20 g/mol, XLogP of 1.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-2,6,7-trioxabicyclo[2.2.2]octane is sourced from PubChem (CID 23172287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).