1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate

C42H72N2O5 — CID 11664746

IUPAC1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
SMILESCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C42H72N2O5/c1-18-19-20-48-34(46)42(29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3
InChIKeyFVPDBHTYVVGIHR-UHFFFAOYSA-N
MW685.05 g/mol
LogP8.95
Rot. Bonds9

About 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate

1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate (PubChem CID 11664746) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
PubChem CID11664746
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
SMILESCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C42H72N2O5/c1-18-19-20-48-34(46)42(29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3
InChIKeyFVPDBHTYVVGIHR-UHFFFAOYSA-N
XLogP8.95
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The IUPAC name of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate (CID 11664746) is 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The canonical SMILES for 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate is CCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
The InChIKey is FVPDBHTYVVGIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-18-19-20-48-34(46)42(29-24-38(8,9)43(16)39(10,11)25-29,35(47)49-30-26-40(12,13)44(17)41(14,15)27-30)23-28-21-31(36(2,3)4)33(45)32(22-28)37(5,6)7/h21-22,29-30,45H,18-20,23-27H2,1-17H3.
What are the key properties of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate?
1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate has a molecular weight of 685.05 g/mol, XLogP of 8.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate is sourced from PubChem (CID 11664746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).