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

C30H60O3 — CID 101114941

IUPAC2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane
SMILESCC(C)CCCC(C)CC1OC(CC(C)CCCC(C)C)OC(CC(C)CCCC(C)C)O1
InChIInChI=1S/C30H60O3/c1-22(2)13-10-16-25(7)19-28-31-29(20-26(8)17-11-14-23(3)4)33-30(32-28)21-27(9)18-12-15-24(5)6/h22-30H,10-21H2,1-9H3
InChIKeyIQVNLKGCEDTBTJ-UHFFFAOYSA-N
MW468.81 g/mol
LogP9.59
Rot. Bonds18

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

2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane (PubChem CID 101114941) has the molecular formula C30H60O3 and a molecular weight of 468.81 g/mol. Its IUPAC name is 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane.

Molecular Properties

Compound Name2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane
PubChem CID101114941
Molecular FormulaC30H60O3
Molecular Weight468.81 g/mol
Exact Mass468.45
IUPAC Name2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane
SMILESCC(C)CCCC(C)CC1OC(CC(C)CCCC(C)C)OC(CC(C)CCCC(C)C)O1
InChIInChI=1S/C30H60O3/c1-22(2)13-10-16-25(7)19-28-31-29(20-26(8)17-11-14-23(3)4)33-30(32-28)21-27(9)18-12-15-24(5)6/h22-30H,10-21H2,1-9H3
InChIKeyIQVNLKGCEDTBTJ-UHFFFAOYSA-N
XLogP9.59
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.81
LogP ≤ 59.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane?
The IUPAC name of 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane (CID 101114941) is 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane.
What is the SMILES notation for 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane?
The canonical SMILES for 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane is CC(C)CCCC(C)CC1OC(CC(C)CCCC(C)C)OC(CC(C)CCCC(C)C)O1.
What is the InChIKey of 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane?
The InChIKey is IQVNLKGCEDTBTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H60O3/c1-22(2)13-10-16-25(7)19-28-31-29(20-26(8)17-11-14-23(3)4)33-30(32-28)21-27(9)18-12-15-24(5)6/h22-30H,10-21H2,1-9H3.
What are the key properties of 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane?
2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane has a molecular weight of 468.81 g/mol, XLogP of 9.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris(2,6-dimethylheptyl)-1,3,5-trioxane is sourced from PubChem (CID 101114941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).