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

C30H54O3 — CID 11648336

IUPAC2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane
SMILESCC(C)=CCCC(C)CC1OC(CC(C)CCC=C(C)C)OC(CC(C)CCC=C(C)C)O1
InChIInChI=1S/C30H54O3/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/h13-15,25-30H,10-12,16-21H2,1-9H3
InChIKeyNOIIAEPHZGYIOA-UHFFFAOYSA-N
MW462.76 g/mol
LogP9.35
Rot. Bonds15

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

2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane (PubChem CID 11648336) has the molecular formula C30H54O3 and a molecular weight of 462.76 g/mol. Its IUPAC name is 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane.

Molecular Properties

Compound Name2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane
PubChem CID11648336
Molecular FormulaC30H54O3
Molecular Weight462.76 g/mol
Exact Mass462.41
IUPAC Name2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane
SMILESCC(C)=CCCC(C)CC1OC(CC(C)CCC=C(C)C)OC(CC(C)CCC=C(C)C)O1
InChIInChI=1S/C30H54O3/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/h13-15,25-30H,10-12,16-21H2,1-9H3
InChIKeyNOIIAEPHZGYIOA-UHFFFAOYSA-N
XLogP9.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.76
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane?
The IUPAC name of 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane (CID 11648336) is 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane.
What is the SMILES notation for 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane?
The canonical SMILES for 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane is CC(C)=CCCC(C)CC1OC(CC(C)CCC=C(C)C)OC(CC(C)CCC=C(C)C)O1.
What is the InChIKey of 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane?
The InChIKey is NOIIAEPHZGYIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O3/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/h13-15,25-30H,10-12,16-21H2,1-9H3.
What are the key properties of 2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane?
2,4,6-tris(2,6-dimethylhept-5-enyl)-1,3,5-trioxane has a molecular weight of 462.76 g/mol, XLogP of 9.35, 15 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-dimethylhept-5-enyl)-1,3,5-trioxane is sourced from PubChem (CID 11648336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).