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

C42H72N2O5 — CID 20633992

IUPACbis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
SMILESCCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C42H72N2O5/c1-18-19-20-30(27-21-31(37(2,3)4)34(45)32(22-27)38(5,6)7)33(35(46)48-28-23-39(8,9)43(16)40(10,11)24-28)36(47)49-29-25-41(12,13)44(17)42(14,15)26-29/h21-22,28-30,33,45H,18-20,23-26H2,1-17H3
InChIKeyFPLMCQOYXVSLRU-UHFFFAOYSA-N
MW685.05 g/mol
LogP9.27
Rot. Bonds9

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

bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate (PubChem CID 20633992) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
PubChem CID20633992
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
SMILESCCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C42H72N2O5/c1-18-19-20-30(27-21-31(37(2,3)4)34(45)32(22-27)38(5,6)7)33(35(46)48-28-23-39(8,9)43(16)40(10,11)24-28)36(47)49-29-25-41(12,13)44(17)42(14,15)26-29/h21-22,28-30,33,45H,18-20,23-26H2,1-17H3
InChIKeyFPLMCQOYXVSLRU-UHFFFAOYSA-N
XLogP9.27
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 ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate (CID 20633992) is bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate is CCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)OC1CC(C)(C)N(C)C(C)(C)C1)C(=O)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?
The InChIKey is FPLMCQOYXVSLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-18-19-20-30(27-21-31(37(2,3)4)34(45)32(22-27)38(5,6)7)33(35(46)48-28-23-39(8,9)43(16)40(10,11)24-28)36(47)49-29-25-41(12,13)44(17)42(14,15)26-29/h21-22,28-30,33,45H,18-20,23-26H2,1-17H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate?
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate has a molecular weight of 685.05 g/mol, XLogP of 9.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate is sourced from PubChem (CID 20633992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).