2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane

C26H52O2 — CID 122644760

IUPAC2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane
SMILESCCCCCCCC1CC(CCCCCCC)OC(CCCCC(C)(C)C)O1
InChIInChI=1S/C26H52O2/c1-6-8-10-12-14-18-23-22-24(19-15-13-11-9-7-2)28-25(27-23)20-16-17-21-26(3,4)5/h23-25H,6-22H2,1-5H3
InChIKeyYKVJZSNGSNRWFQ-UHFFFAOYSA-N
MW396.70 g/mol
LogP8.81
Rot. Bonds16

About 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane

2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane (PubChem CID 122644760) has the molecular formula C26H52O2 and a molecular weight of 396.70 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane
PubChem CID122644760
Molecular FormulaC26H52O2
Molecular Weight396.70 g/mol
Exact Mass396.40
IUPAC Name2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane
SMILESCCCCCCCC1CC(CCCCCCC)OC(CCCCC(C)(C)C)O1
InChIInChI=1S/C26H52O2/c1-6-8-10-12-14-18-23-22-24(19-15-13-11-9-7-2)28-25(27-23)20-16-17-21-26(3,4)5/h23-25H,6-22H2,1-5H3
InChIKeyYKVJZSNGSNRWFQ-UHFFFAOYSA-N
XLogP8.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.70
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane?
The IUPAC name of 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane (CID 122644760) is 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane.
What is the SMILES notation for 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane?
The canonical SMILES for 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane is CCCCCCCC1CC(CCCCCCC)OC(CCCCC(C)(C)C)O1.
What is the InChIKey of 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane?
The InChIKey is YKVJZSNGSNRWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2/c1-6-8-10-12-14-18-23-22-24(19-15-13-11-9-7-2)28-25(27-23)20-16-17-21-26(3,4)5/h23-25H,6-22H2,1-5H3.
What are the key properties of 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane?
2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane has a molecular weight of 396.70 g/mol, XLogP of 8.81, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)-4,6-diheptyl-1,3-dioxane is sourced from PubChem (CID 122644760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).