1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one

C18H31N3O2 — CID 139308404

IUPAC1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COC1CCCCCc2c1nnn2C(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-17(2,3)15(22)12-23-14-11-9-7-8-10-13-16(14)19-20-21(13)18(4,5)6/h14H,7-12H2,1-6H3
InChIKeyBSPYCIBRDXKPIE-UHFFFAOYSA-N
MW321.47 g/mol
LogP3.82
Rot. Bonds3

About 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one

1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one (PubChem CID 139308404) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one
PubChem CID139308404
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Name1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COC1CCCCCc2c1nnn2C(C)(C)C
InChIInChI=1S/C18H31N3O2/c1-17(2,3)15(22)12-23-14-11-9-7-8-10-13-16(14)19-20-21(13)18(4,5)6/h14H,7-12H2,1-6H3
InChIKeyBSPYCIBRDXKPIE-UHFFFAOYSA-N
XLogP3.82
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one (CID 139308404) is 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COC1CCCCCc2c1nnn2C(C)(C)C.
What is the InChIKey of 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one?
The InChIKey is BSPYCIBRDXKPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2/c1-17(2,3)15(22)12-23-14-11-9-7-8-10-13-16(14)19-20-21(13)18(4,5)6/h14H,7-12H2,1-6H3.
What are the key properties of 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one?
1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one has a molecular weight of 321.47 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-tert-butyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 139308404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).