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

C16H27N3O3 — CID 138631906

IUPACpropan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)OC(=O)COC1CCCCCc2c1nnn2C(C)C
InChIInChI=1S/C16H27N3O3/c1-11(2)19-13-8-6-5-7-9-14(16(13)17-18-19)21-10-15(20)22-12(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyFPYSBYJOBYBHKT-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.98
Rot. Bonds5

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

propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (PubChem CID 138631906) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
PubChem CID138631906
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Namepropan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate
SMILESCC(C)OC(=O)COC1CCCCCc2c1nnn2C(C)C
InChIInChI=1S/C16H27N3O3/c1-11(2)19-13-8-6-5-7-9-14(16(13)17-18-19)21-10-15(20)22-12(3)4/h11-12,14H,5-10H2,1-4H3
InChIKeyFPYSBYJOBYBHKT-UHFFFAOYSA-N
XLogP2.98
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The IUPAC name of propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate (CID 138631906) is propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate.
What is the SMILES notation for propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The canonical SMILES for propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is CC(C)OC(=O)COC1CCCCCc2c1nnn2C(C)C.
What is the InChIKey of propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
The InChIKey is FPYSBYJOBYBHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(2)19-13-8-6-5-7-9-14(16(13)17-18-19)21-10-15(20)22-12(3)4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate?
propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate has a molecular weight of 309.41 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1-propan-2-yl-4,5,6,7,8,9-hexahydrocycloocta[d]triazol-4-yl)oxy]acetate is sourced from PubChem (CID 138631906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).