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

C42H72N2O5 — CID 54287284

IUPAC1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate
SMILESCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CCC(C)(C)N(C)C1(C)C)C1CCC(C)(C)N(C)C1(C)C
InChIInChI=1S/C42H72N2O5/c1-18-19-24-48-34(46)42(31-20-22-38(8,9)43(16)40(31,12)13,35(47)49-32-21-23-39(10,11)44(17)41(32,14)15)27-28-25-29(36(2,3)4)33(45)30(26-28)37(5,6)7/h25-26,31-32,45H,18-24,27H2,1-17H3
InChIKeyRVAOFHWMZRCDGO-UHFFFAOYSA-N
MW685.05 g/mol
LogP8.95
Rot. Bonds9

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

1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate (PubChem CID 54287284) 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-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate.

Molecular Properties

Compound Name1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate
PubChem CID54287284
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate
SMILESCCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CCC(C)(C)N(C)C1(C)C)C1CCC(C)(C)N(C)C1(C)C
InChIInChI=1S/C42H72N2O5/c1-18-19-24-48-34(46)42(31-20-22-38(8,9)43(16)40(31,12)13,35(47)49-32-21-23-39(10,11)44(17)41(32,14)15)27-28-25-29(36(2,3)4)33(45)30(26-28)37(5,6)7/h25-26,31-32,45H,18-24,27H2,1-17H3
InChIKeyRVAOFHWMZRCDGO-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-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate with MolForge

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Related Compounds

3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid
CID 175327402
bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 141077542
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-cyclopropyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 91448406
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanedioate
CID 176897785
2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-octadecoxy-3-oxopropanoic acid
CID 54533720
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
CID 87403894
octadecyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethyl-1-(2-octadecoxy-2-oxoethyl)sulfanylpropyl]sulfanylacetate
CID 88766872
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
CID 155011051
bis[1-(diethylcarbamoyl)-2,2,6,6-tetramethylpiperidin-4-yl] 2,2-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 21324544
(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2,3-trimethylbutanoate
CID 143162480

Frequently Asked Questions

What is the IUPAC name of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate?
The IUPAC name of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate (CID 54287284) is 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate.
What is the SMILES notation for 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate?
The canonical SMILES for 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate is CCCCOC(=O)C(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)(C(=O)OC1CCC(C)(C)N(C)C1(C)C)C1CCC(C)(C)N(C)C1(C)C.
What is the InChIKey of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate?
The InChIKey is RVAOFHWMZRCDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-18-19-24-48-34(46)42(31-20-22-38(8,9)43(16)40(31,12)13,35(47)49-32-21-23-39(10,11)44(17)41(32,14)15)27-28-25-29(36(2,3)4)33(45)30(26-28)37(5,6)7/h25-26,31-32,45H,18-24,27H2,1-17H3.
What are the key properties of 1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate?
1-O-butyl 3-O-(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-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-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,6,6-pentamethylpiperidin-3-yl)propanedioate is sourced from PubChem (CID 54287284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).