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

C38H64N2O5 — CID 141077542

IUPACbis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
SMILESCN1C(C)(C)CCC(OC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)OC2CCC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C38H64N2O5/c1-33(2,3)26-22-24(23-27(30(26)41)34(4,5)6)21-25(31(42)44-28-17-19-35(7,8)39(15)37(28,11)12)32(43)45-29-18-20-36(9,10)40(16)38(29,13)14/h22-23,25,28-29,41H,17-21H2,1-16H3
InChIKeyJMIXNHKVQLDOHM-UHFFFAOYSA-N
MW628.94 g/mol
LogP7.54
Rot. Bonds6

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

bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate (PubChem CID 141077542) has the molecular formula C38H64N2O5 and a molecular weight of 628.94 g/mol. Its IUPAC name is bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate.

Molecular Properties

Compound Namebis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
PubChem CID141077542
Molecular FormulaC38H64N2O5
Molecular Weight628.94 g/mol
Exact Mass628.48
IUPAC Namebis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
SMILESCN1C(C)(C)CCC(OC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)OC2CCC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C38H64N2O5/c1-33(2,3)26-22-24(23-27(30(26)41)34(4,5)6)21-25(31(42)44-28-17-19-35(7,8)39(15)37(28,11)12)32(43)45-29-18-20-36(9,10)40(16)38(29,13)14/h22-23,25,28-29,41H,17-21H2,1-16H3
InChIKeyJMIXNHKVQLDOHM-UHFFFAOYSA-N
XLogP7.54
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 57.54
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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
The IUPAC name of bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate (CID 141077542) is bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate.
What is the SMILES notation for bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
The canonical SMILES for bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate is CN1C(C)(C)CCC(OC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)OC2CCC(C)(C)N(C)C2(C)C)C1(C)C.
What is the InChIKey of bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
The InChIKey is JMIXNHKVQLDOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2O5/c1-33(2,3)26-22-24(23-27(30(26)41)34(4,5)6)21-25(31(42)44-28-17-19-35(7,8)39(15)37(28,11)12)32(43)45-29-18-20-36(9,10)40(16)38(29,13)14/h22-23,25,28-29,41H,17-21H2,1-16H3.
What are the key properties of bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate?
bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate has a molecular weight of 628.94 g/mol, XLogP of 7.54, 6 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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate is sourced from PubChem (CID 141077542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).