bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate

C42H72N2O5 — CID 54315841

IUPACbis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate
SMILESCCCCC(C(=O)OC1CCC(C)(C)N(C)C1(C)C)(C(=O)OC1CCC(C)(C)N(C)C1(C)C)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C42H72N2O5/c1-18-19-22-42(34(46)48-31-20-23-38(8,9)43(16)40(31,12)13,35(47)49-32-21-24-39(10,11)44(17)41(32,14)15)33(45)28-25-29(36(2,3)4)27-30(26-28)37(5,6)7/h25-27,31-33,45H,18-24H2,1-17H3
InChIKeySOCHZEUKSJXBIY-UHFFFAOYSA-N
MW685.05 g/mol
LogP8.88
Rot. Bonds9

About bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate

bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate (PubChem CID 54315841) 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-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate
PubChem CID54315841
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate
SMILESCCCCC(C(=O)OC1CCC(C)(C)N(C)C1(C)C)(C(=O)OC1CCC(C)(C)N(C)C1(C)C)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C42H72N2O5/c1-18-19-22-42(34(46)48-31-20-23-38(8,9)43(16)40(31,12)13,35(47)49-32-21-24-39(10,11)44(17)41(32,14)15)33(45)28-25-29(36(2,3)4)27-30(26-28)37(5,6)7/h25-27,31-33,45H,18-24H2,1-17H3
InChIKeySOCHZEUKSJXBIY-UHFFFAOYSA-N
XLogP8.88
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 ≤ 58.88
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-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate (CID 54315841) is bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate is CCCCC(C(=O)OC1CCC(C)(C)N(C)C1(C)C)(C(=O)OC1CCC(C)(C)N(C)C1(C)C)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate?
The InChIKey is SOCHZEUKSJXBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-18-19-22-42(34(46)48-31-20-23-38(8,9)43(16)40(31,12)13,35(47)49-32-21-24-39(10,11)44(17)41(32,14)15)33(45)28-25-29(36(2,3)4)27-30(26-28)37(5,6)7/h25-27,31-33,45H,18-24H2,1-17H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate?
bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate has a molecular weight of 685.05 g/mol, XLogP of 8.88, 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-3-yl) 2-butyl-2-[(3,5-ditert-butylphenyl)-hydroxymethyl]propanedioate is sourced from PubChem (CID 54315841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).