[1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

C40H60N2O6 — CID 15169995

IUPAC[1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C40H60N2O6/c1-37(2)27-33(47-35(43)31-21-15-13-16-22-31)28-38(3,4)41(37)45-25-19-11-9-10-12-20-26-46-42-39(5,6)29-34(30-40(42,7)8)48-36(44)32-23-17-14-18-24-32/h13-18,21-24,33-34H,9-12,19-20,25-30H2,1-8H3
InChIKeyRREZIFMBJCEDSC-UHFFFAOYSA-N
MW664.93 g/mol
LogP8.95
Rot. Bonds15

About [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate

[1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (PubChem CID 15169995) has the molecular formula C40H60N2O6 and a molecular weight of 664.93 g/mol. Its IUPAC name is [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
PubChem CID15169995
Molecular FormulaC40H60N2O6
Molecular Weight664.93 g/mol
Exact Mass664.45
IUPAC Name[1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate
SMILESCC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C
InChIInChI=1S/C40H60N2O6/c1-37(2)27-33(47-35(43)31-21-15-13-16-22-31)28-38(3,4)41(37)45-25-19-11-9-10-12-20-26-46-42-39(5,6)29-34(30-40(42,7)8)48-36(44)32-23-17-14-18-24-32/h13-18,21-24,33-34H,9-12,19-20,25-30H2,1-8H3
InChIKeyRREZIFMBJCEDSC-UHFFFAOYSA-N
XLogP8.95
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.93
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The IUPAC name of [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate (CID 15169995) is [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate.
What is the SMILES notation for [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The canonical SMILES for [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1OCCCCCCCCON1C(C)(C)CC(OC(=O)c2ccccc2)CC1(C)C.
What is the InChIKey of [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
The InChIKey is RREZIFMBJCEDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60N2O6/c1-37(2)27-33(47-35(43)31-21-15-13-16-22-31)28-38(3,4)41(37)45-25-19-11-9-10-12-20-26-46-42-39(5,6)29-34(30-40(42,7)8)48-36(44)32-23-17-14-18-24-32/h13-18,21-24,33-34H,9-12,19-20,25-30H2,1-8H3.
What are the key properties of [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate?
[1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate has a molecular weight of 664.93 g/mol, XLogP of 8.95, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[8-(4-benzoyloxy-2,2,6,6-tetramethylpiperidin-1-yl)oxyoctoxy]-2,2,6,6-tetramethylpiperidin-4-yl] benzoate is sourced from PubChem (CID 15169995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).