3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one

C16H27N3O2 — CID 140948314

IUPAC3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCCc2nnn(C(C)C)c21
InChIInChI=1S/C16H27N3O2/c1-11(2)14(20)10-21-15-9-7-5-6-8-13-16(15)19(12(3)4)18-17-13/h11-12,15H,5-10H2,1-4H3
InChIKeyGBQMUGZFOGNNEQ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.26
Rot. Bonds5

About 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one

3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one (PubChem CID 140948314) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
PubChem CID140948314
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCCc2nnn(C(C)C)c21
InChIInChI=1S/C16H27N3O2/c1-11(2)14(20)10-21-15-9-7-5-6-8-13-16(15)19(12(3)4)18-17-13/h11-12,15H,5-10H2,1-4H3
InChIKeyGBQMUGZFOGNNEQ-UHFFFAOYSA-N
XLogP3.26
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
The IUPAC name of 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one (CID 140948314) is 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one.
What is the SMILES notation for 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one is CC(C)C(=O)COC1CCCCCc2nnn(C(C)C)c21.
What is the InChIKey of 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
The InChIKey is GBQMUGZFOGNNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-11(2)14(20)10-21-15-9-7-5-6-8-13-16(15)19(12(3)4)18-17-13/h11-12,15H,5-10H2,1-4H3.
What are the key properties of 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one has a molecular weight of 293.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one is sourced from PubChem (CID 140948314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).