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

C42H72N2O5 — CID 87060378

IUPAC2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid
SMILESCN1C(C)(C)CCC(C(CCCC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)(C(=O)O)C(=O)O)C2CCC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C42H72N2O5/c1-36(2,3)28-24-27(33(45)32(25-28)37(4,5)6)26-42(34(46)47,35(48)49)21-17-18-29(30-19-22-38(7,8)43(15)40(30,11)12)31-20-23-39(9,10)44(16)41(31,13)14/h24-25,29-31,45H,17-23,26H2,1-16H3,(H,46,47)(H,48,49)
InChIKeyPHELWGLAZMNQAC-UHFFFAOYSA-N
MW685.05 g/mol
LogP9.27
Rot. Bonds10

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

2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid (PubChem CID 87060378) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid
PubChem CID87060378
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid
SMILESCN1C(C)(C)CCC(C(CCCC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)(C(=O)O)C(=O)O)C2CCC(C)(C)N(C)C2(C)C)C1(C)C
InChIInChI=1S/C42H72N2O5/c1-36(2,3)28-24-27(33(45)32(25-28)37(4,5)6)26-42(34(46)47,35(48)49)21-17-18-29(30-19-22-38(7,8)43(15)40(30,11)12)31-20-23-39(9,10)44(16)41(31,13)14/h24-25,29-31,45H,17-23,26H2,1-16H3,(H,46,47)(H,48,49)
InChIKeyPHELWGLAZMNQAC-UHFFFAOYSA-N
XLogP9.27
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedioate
CID 141077542
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]but-2-enoic acid
CID 174910765
calcium;3-(3,5-ditert-butyl-2-hydroxyphenyl)propanoic acid;carbonate
CID 174722916
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
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid
CID 175008644
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]-2-butylpropanedioic acid
CID 66650760
2,4-ditert-butyl-6-[[4-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]piperazin-1-yl]methyl]phenol
CID 24854213
2-[[(3aR,7aR)-3-methyl-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-1-yl]methyl]-4,6-ditert-butylphenol
CID 130231633
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171308873
3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2,2-dimethylpropanoic acid
CID 117415645

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid?
The IUPAC name of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid (CID 87060378) is 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid is CN1C(C)(C)CCC(C(CCCC(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)(C(=O)O)C(=O)O)C2CCC(C)(C)N(C)C2(C)C)C1(C)C.
What is the InChIKey of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid?
The InChIKey is PHELWGLAZMNQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-36(2,3)28-24-27(33(45)32(25-28)37(4,5)6)26-42(34(46)47,35(48)49)21-17-18-29(30-19-22-38(7,8)43(15)40(30,11)12)31-20-23-39(9,10)44(16)41(31,13)14/h24-25,29-31,45H,17-23,26H2,1-16H3,(H,46,47)(H,48,49).
What are the key properties of 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid?
2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid has a molecular weight of 685.05 g/mol, XLogP of 9.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-3-yl)butyl]-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 87060378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).