6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane

C19H39NO — CID 168888159

IUPAC6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane
SMILESCC(C)(C)C1CC(C)(C)N(O)C(C)(C)C(C)(C)CC1(C)C
InChIInChI=1S/C19H39NO/c1-15(2,3)14-12-18(8,9)20(21)19(10,11)17(6,7)13-16(14,4)5/h14,21H,12-13H2,1-11H3
InChIKeyXXDLQAVVCBHDNF-UHFFFAOYSA-N
MW297.53 g/mol
LogP5.74
Rot. Bonds

About 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane

6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane (PubChem CID 168888159) has the molecular formula C19H39NO and a molecular weight of 297.53 g/mol. Its IUPAC name is 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane.

Molecular Properties

Compound Name6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane
PubChem CID168888159
Molecular FormulaC19H39NO
Molecular Weight297.53 g/mol
Exact Mass297.30
IUPAC Name6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane
SMILESCC(C)(C)C1CC(C)(C)N(O)C(C)(C)C(C)(C)CC1(C)C
InChIInChI=1S/C19H39NO/c1-15(2,3)14-12-18(8,9)20(21)19(10,11)17(6,7)13-16(14,4)5/h14,21H,12-13H2,1-11H3
InChIKeyXXDLQAVVCBHDNF-UHFFFAOYSA-N
XLogP5.74
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.53
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane?
The IUPAC name of 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane (CID 168888159) is 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane.
What is the SMILES notation for 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane?
The canonical SMILES for 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane is CC(C)(C)C1CC(C)(C)N(O)C(C)(C)C(C)(C)CC1(C)C.
What is the InChIKey of 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane?
The InChIKey is XXDLQAVVCBHDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO/c1-15(2,3)14-12-18(8,9)20(21)19(10,11)17(6,7)13-16(14,4)5/h14,21H,12-13H2,1-11H3.
What are the key properties of 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane?
6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane has a molecular weight of 297.53 g/mol, XLogP of 5.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-hydroxy-2,2,3,3,5,5,8,8-octamethylazocane is sourced from PubChem (CID 168888159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).