11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane

C29H56O6 — CID 2733184

IUPAC11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1
InChIInChI=1S/C24H44O6.C5H12/c1-24(2,3)19-8-9-22-23(18-19)30-17-13-26-11-15-28-21-7-5-4-6-20(21)27-14-10-25-12-16-29-22;1-5(2,3)4/h19-23H,4-18H2,1-3H3;1-4H3
InChIKeyLAHRFEFOIYQWHV-UHFFFAOYSA-N
MW500.76 g/mol
LogP6.05
Rot. Bonds

About 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane

11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane (PubChem CID 2733184) has the molecular formula C29H56O6 and a molecular weight of 500.76 g/mol. Its IUPAC name is 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane.

Molecular Properties

Compound Name11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane
PubChem CID2733184
Molecular FormulaC29H56O6
Molecular Weight500.76 g/mol
Exact Mass500.41
IUPAC Name11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane
SMILESCC(C)(C)C.CC(C)(C)C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1
InChIInChI=1S/C24H44O6.C5H12/c1-24(2,3)19-8-9-22-23(18-19)30-17-13-26-11-15-28-21-7-5-4-6-20(21)27-14-10-25-12-16-29-22;1-5(2,3)4/h19-23H,4-18H2,1-3H3;1-4H3
InChIKeyLAHRFEFOIYQWHV-UHFFFAOYSA-N
XLogP6.05
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.76
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane?
The IUPAC name of 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane (CID 2733184) is 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane.
What is the SMILES notation for 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane?
The canonical SMILES for 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane is CC(C)(C)C.CC(C)(C)C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1.
What is the InChIKey of 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane?
The InChIKey is LAHRFEFOIYQWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6.C5H12/c1-24(2,3)19-8-9-22-23(18-19)30-17-13-26-11-15-28-21-7-5-4-6-20(21)27-14-10-25-12-16-29-22;1-5(2,3)4/h19-23H,4-18H2,1-3H3;1-4H3.
What are the key properties of 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane?
11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane has a molecular weight of 500.76 g/mol, XLogP of 6.05, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosane;2,2-dimethylpropane is sourced from PubChem (CID 2733184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).