2,2,3,3,5,5,6-heptabutyl-1,4-dioxane

C32H64O2 — CID 90108477

IUPAC2,2,3,3,5,5,6-heptabutyl-1,4-dioxane
SMILESCCCCC1OC(CCCC)(CCCC)C(CCCC)(CCCC)OC1(CCCC)CCCC
InChIInChI=1S/C32H64O2/c1-8-15-22-29-30(23-16-9-2,24-17-10-3)34-32(27-20-13-6,28-21-14-7)31(33-29,25-18-11-4)26-19-12-5/h29H,8-28H2,1-7H3
InChIKeyCWRUVCPICAQOSI-UHFFFAOYSA-N
MW480.86 g/mol
LogP10.95
Rot. Bonds21

About 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane

2,2,3,3,5,5,6-heptabutyl-1,4-dioxane (PubChem CID 90108477) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane.

Molecular Properties

Compound Name2,2,3,3,5,5,6-heptabutyl-1,4-dioxane
PubChem CID90108477
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name2,2,3,3,5,5,6-heptabutyl-1,4-dioxane
SMILESCCCCC1OC(CCCC)(CCCC)C(CCCC)(CCCC)OC1(CCCC)CCCC
InChIInChI=1S/C32H64O2/c1-8-15-22-29-30(23-16-9-2,24-17-10-3)34-32(27-20-13-6,28-21-14-7)31(33-29,25-18-11-4)26-19-12-5/h29H,8-28H2,1-7H3
InChIKeyCWRUVCPICAQOSI-UHFFFAOYSA-N
XLogP10.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 510.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,4,4,5-pentabutyl-1,3-dioxane
CID 90108965
3-butyl-2-fluorooxiran-2-amine
CID 163216689
(3R)-2,2-dibutyl-3-ethenyloxirane
CID 154719468
2,5-dioctyl-1,4-dioxaspiro[2.2]pentane
CID 22957637
2-butyl-1-oxaspiro[2.5]octane
CID 10877532
3-hexadecyloxirane-2,2-diol
CID 18949694
2-ethyl-3-methyl-2-pentyloxirane
CID 154091449
2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
3-heptyl-2-methyloxiran-2-amine
CID 74220849
ethyl 4-[(2R,3S)-3-decyl-2-(hydroxymethyl)oxiran-2-yl]butanoate
CID 11393314
hexyl 8-(2-ethyl-3-octyloxiran-2-yl)octanoate
CID 90813585
2-pentyl-1,4-dioxaspiro[2.2]pentane
CID 56981326

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane?
The IUPAC name of 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane (CID 90108477) is 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane.
What is the SMILES notation for 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane?
The canonical SMILES for 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane is CCCCC1OC(CCCC)(CCCC)C(CCCC)(CCCC)OC1(CCCC)CCCC.
What is the InChIKey of 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane?
The InChIKey is CWRUVCPICAQOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-8-15-22-29-30(23-16-9-2,24-17-10-3)34-32(27-20-13-6,28-21-14-7)31(33-29,25-18-11-4)26-19-12-5/h29H,8-28H2,1-7H3.
What are the key properties of 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane?
2,2,3,3,5,5,6-heptabutyl-1,4-dioxane has a molecular weight of 480.86 g/mol, XLogP of 10.95, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,5,5,6-heptabutyl-1,4-dioxane is sourced from PubChem (CID 90108477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).