2,2,4,4,5-pentabutyl-1,3-dioxane

C24H48O2 — CID 90108965

IUPAC2,2,4,4,5-pentabutyl-1,3-dioxane
SMILESCCCCC1COC(CCCC)(CCCC)OC1(CCCC)CCCC
InChIInChI=1S/C24H48O2/c1-6-11-16-22-21-25-24(19-14-9-4,20-15-10-5)26-23(22,17-12-7-2)18-13-8-3/h22H,6-21H2,1-5H3
InChIKeyPRFLJSSNNPRYCE-UHFFFAOYSA-N
MW368.65 g/mol
LogP8.04
Rot. Bonds15

About 2,2,4,4,5-pentabutyl-1,3-dioxane

2,2,4,4,5-pentabutyl-1,3-dioxane (PubChem CID 90108965) has the molecular formula C24H48O2 and a molecular weight of 368.65 g/mol. Its IUPAC name is 2,2,4,4,5-pentabutyl-1,3-dioxane.

Molecular Properties

Compound Name2,2,4,4,5-pentabutyl-1,3-dioxane
PubChem CID90108965
Molecular FormulaC24H48O2
Molecular Weight368.65 g/mol
Exact Mass368.37
IUPAC Name2,2,4,4,5-pentabutyl-1,3-dioxane
SMILESCCCCC1COC(CCCC)(CCCC)OC1(CCCC)CCCC
InChIInChI=1S/C24H48O2/c1-6-11-16-22-21-25-24(19-14-9-4,20-15-10-5)26-23(22,17-12-7-2)18-13-8-3/h22H,6-21H2,1-5H3
InChIKeyPRFLJSSNNPRYCE-UHFFFAOYSA-N
XLogP8.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.65
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,4,4,5-pentabutyl-1,3-dioxane?
The IUPAC name of 2,2,4,4,5-pentabutyl-1,3-dioxane (CID 90108965) is 2,2,4,4,5-pentabutyl-1,3-dioxane.
What is the SMILES notation for 2,2,4,4,5-pentabutyl-1,3-dioxane?
The canonical SMILES for 2,2,4,4,5-pentabutyl-1,3-dioxane is CCCCC1COC(CCCC)(CCCC)OC1(CCCC)CCCC.
What is the InChIKey of 2,2,4,4,5-pentabutyl-1,3-dioxane?
The InChIKey is PRFLJSSNNPRYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O2/c1-6-11-16-22-21-25-24(19-14-9-4,20-15-10-5)26-23(22,17-12-7-2)18-13-8-3/h22H,6-21H2,1-5H3.
What are the key properties of 2,2,4,4,5-pentabutyl-1,3-dioxane?
2,2,4,4,5-pentabutyl-1,3-dioxane has a molecular weight of 368.65 g/mol, XLogP of 8.04, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4,5-pentabutyl-1,3-dioxane is sourced from PubChem (CID 90108965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).