[3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate

C27H43NO5 — CID 20576494

IUPAC[3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC1(C)CC(OC(=O)CCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1
InChIInChI=1S/C27H43NO5/c1-24(2,3)19-13-17(14-20(22(19)30)25(4,5)6)23(31)32-12-11-21(29)33-18-15-26(7,8)28-27(9,10)16-18/h13-14,18,28,30H,11-12,15-16H2,1-10H3
InChIKeyOTUHBLXCWKPQRV-UHFFFAOYSA-N
MW461.64 g/mol
LogP5.39
Rot. Bonds5

About [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate

[3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate (PubChem CID 20576494) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate.

Molecular Properties

Compound Name[3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate
PubChem CID20576494
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC Name[3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate
SMILESCC1(C)CC(OC(=O)CCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1
InChIInChI=1S/C27H43NO5/c1-24(2,3)19-13-17(14-20(22(19)30)25(4,5)6)23(31)32-12-11-21(29)33-18-15-26(7,8)28-27(9,10)16-18/h13-14,18,28,30H,11-12,15-16H2,1-10H3
InChIKeyOTUHBLXCWKPQRV-UHFFFAOYSA-N
XLogP5.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The IUPAC name of [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate (CID 20576494) is [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate.
What is the SMILES notation for [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The canonical SMILES for [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate is CC1(C)CC(OC(=O)CCOC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N1.
What is the InChIKey of [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate?
The InChIKey is OTUHBLXCWKPQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/c1-24(2,3)19-13-17(14-20(22(19)30)25(4,5)6)23(31)32-12-11-21(29)33-18-15-26(7,8)28-27(9,10)16-18/h13-14,18,28,30H,11-12,15-16H2,1-10H3.
What are the key properties of [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate?
[3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate has a molecular weight of 461.64 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-oxo-3-(2,2,6,6-tetramethylpiperidin-4-yl)oxypropyl] 3,5-ditert-butyl-4-hydroxybenzoate is sourced from PubChem (CID 20576494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).