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

C14H23N3O2 — CID 147046194

IUPAC3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCCc2nnn(C)c21
InChIInChI=1S/C14H23N3O2/c1-10(2)12(18)9-19-13-8-6-4-5-7-11-14(13)17(3)16-15-11/h10,13H,4-9H2,1-3H3
InChIKeyBAKRRAFLWBBJHR-UHFFFAOYSA-N
MW265.36 g/mol
LogP2.21
Rot. Bonds4

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

3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one (PubChem CID 147046194) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
PubChem CID147046194
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one
SMILESCC(C)C(=O)COC1CCCCCc2nnn(C)c21
InChIInChI=1S/C14H23N3O2/c1-10(2)12(18)9-19-13-8-6-4-5-7-11-14(13)17(3)16-15-11/h10,13H,4-9H2,1-3H3
InChIKeyBAKRRAFLWBBJHR-UHFFFAOYSA-N
XLogP2.21
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 52.21
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-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
The IUPAC name of 3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one (CID 147046194) is 3-methyl-1-[(3-methyl-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-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
The canonical SMILES for 3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one is CC(C)C(=O)COC1CCCCCc2nnn(C)c21.
What is the InChIKey of 3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
The InChIKey is BAKRRAFLWBBJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)12(18)9-19-13-8-6-4-5-7-11-14(13)17(3)16-15-11/h10,13H,4-9H2,1-3H3.
What are the key properties of 3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one?
3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one has a molecular weight of 265.36 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(3-methyl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]butan-2-one is sourced from PubChem (CID 147046194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).