4-hydroxy-TEMPO benzoate

C16H22NO3 — CID 2847363

IUPAC—
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1[O]
InChIInChI=1S/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyMJEDTBDGYVATPI-UHFFFAOYSA-N
MW276.36 g/mol
LogP3.21
Rot. Bonds2

About 4-hydroxy-TEMPO benzoate

4-hydroxy-TEMPO benzoate (PubChem CID 2847363) has the molecular formula C16H22NO3 and a molecular weight of 276.36 g/mol.

Molecular Properties

Compound Name4-hydroxy-TEMPO benzoate
PubChem CID2847363
Molecular FormulaC16H22NO3
Molecular Weight276.36 g/mol
Exact Mass276.16
IUPAC Name—
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1[O]
InChIInChI=1S/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyMJEDTBDGYVATPI-UHFFFAOYSA-N
XLogP3.21
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-TEMPO benzoate?
The IUPAC name of 4-hydroxy-TEMPO benzoate (CID 2847363) is not available.
What is the SMILES notation for 4-hydroxy-TEMPO benzoate?
The canonical SMILES for 4-hydroxy-TEMPO benzoate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1[O].
What is the InChIKey of 4-hydroxy-TEMPO benzoate?
The InChIKey is MJEDTBDGYVATPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22NO3/c1-15(2)10-13(11-16(3,4)17(15)19)20-14(18)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3.
What are the key properties of 4-hydroxy-TEMPO benzoate?
4-hydroxy-TEMPO benzoate has a molecular weight of 276.36 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-TEMPO benzoate is sourced from PubChem (CID 2847363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).