2,4,6-tris(pent-4-enyl)-1,3,5-trioxane

C18H30O3 — CID 86106688

IUPAC2,4,6-tris(pent-4-enyl)-1,3,5-trioxane
SMILESC=CCCCC1OC(CCCC=C)OC(CCCC=C)O1
InChIInChI=1S/C18H30O3/c1-4-7-10-13-16-19-17(14-11-8-5-2)21-18(20-16)15-12-9-6-3/h4-6,16-18H,1-3,7-15H2
InChIKeyQDMQENUUUZAQPS-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.10
Rot. Bonds12

About 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane

2,4,6-tris(pent-4-enyl)-1,3,5-trioxane (PubChem CID 86106688) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane.

Molecular Properties

Compound Name2,4,6-tris(pent-4-enyl)-1,3,5-trioxane
PubChem CID86106688
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2,4,6-tris(pent-4-enyl)-1,3,5-trioxane
SMILESC=CCCCC1OC(CCCC=C)OC(CCCC=C)O1
InChIInChI=1S/C18H30O3/c1-4-7-10-13-16-19-17(14-11-8-5-2)21-18(20-16)15-12-9-6-3/h4-6,16-18H,1-3,7-15H2
InChIKeyQDMQENUUUZAQPS-UHFFFAOYSA-N
XLogP5.10
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane?
The IUPAC name of 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane (CID 86106688) is 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane.
What is the SMILES notation for 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane?
The canonical SMILES for 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane is C=CCCCC1OC(CCCC=C)OC(CCCC=C)O1.
What is the InChIKey of 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane?
The InChIKey is QDMQENUUUZAQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O3/c1-4-7-10-13-16-19-17(14-11-8-5-2)21-18(20-16)15-12-9-6-3/h4-6,16-18H,1-3,7-15H2.
What are the key properties of 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane?
2,4,6-tris(pent-4-enyl)-1,3,5-trioxane has a molecular weight of 294.44 g/mol, XLogP of 5.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(pent-4-enyl)-1,3,5-trioxane is sourced from PubChem (CID 86106688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).