3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene

C24H40O6 — CID 21490320

IUPAC3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
SMILESCCCCC1(CCCC)COCCOCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C24H40O6/c1-3-5-11-24(12-6-4-2)21-28-18-17-26-14-13-25-15-16-27-19-20-29-22-9-7-8-10-23(22)30-24/h7-10H,3-6,11-21H2,1-2H3
InChIKeyWEOKUXVCTJXPBD-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.64
Rot. Bonds6

About 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene

3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene (PubChem CID 21490320) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene.

Molecular Properties

Compound Name3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
PubChem CID21490320
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene
SMILESCCCCC1(CCCC)COCCOCCOCCOCCOc2ccccc2O1
InChIInChI=1S/C24H40O6/c1-3-5-11-24(12-6-4-2)21-28-18-17-26-14-13-25-15-16-27-19-20-29-22-9-7-8-10-23(22)30-24/h7-10H,3-6,11-21H2,1-2H3
InChIKeyWEOKUXVCTJXPBD-UHFFFAOYSA-N
XLogP4.64
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
The IUPAC name of 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene (CID 21490320) is 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene.
What is the SMILES notation for 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
The canonical SMILES for 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene is CCCCC1(CCCC)COCCOCCOCCOCCOc2ccccc2O1.
What is the InChIKey of 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
The InChIKey is WEOKUXVCTJXPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6/c1-3-5-11-24(12-6-4-2)21-28-18-17-26-14-13-25-15-16-27-19-20-29-22-9-7-8-10-23(22)30-24/h7-10H,3-6,11-21H2,1-2H3.
What are the key properties of 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene?
3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene has a molecular weight of 424.58 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutyl-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene is sourced from PubChem (CID 21490320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).