3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid

C39H68N2O5 — CID 175008644

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid
SMILESCC(C)(C)c1cc(C(CC(=O)O)(C2CC(C)(C)N(CCO)C(C)(C)C2)C2CC(C)(C)N(CCO)C(C)(C)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C39H68N2O5/c1-33(2,3)29-19-26(20-30(32(29)46)34(4,5)6)39(25-31(44)45,27-21-35(7,8)40(15-17-42)36(9,10)22-27)28-23-37(11,12)41(16-18-43)38(13,14)24-28/h19-20,27-28,42-43,46H,15-18,21-25H2,1-14H3,(H,44,45)
InChIKeyFABSBLCEEBNFAZ-UHFFFAOYSA-N
MW644.98 g/mol
LogP7.22
Rot. Bonds9

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid

3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid (PubChem CID 175008644) has the molecular formula C39H68N2O5 and a molecular weight of 644.98 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid
PubChem CID175008644
Molecular FormulaC39H68N2O5
Molecular Weight644.98 g/mol
Exact Mass644.51
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid
SMILESCC(C)(C)c1cc(C(CC(=O)O)(C2CC(C)(C)N(CCO)C(C)(C)C2)C2CC(C)(C)N(CCO)C(C)(C)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C39H68N2O5/c1-33(2,3)29-19-26(20-30(32(29)46)34(4,5)6)39(25-31(44)45,27-21-35(7,8)40(15-17-42)36(9,10)22-27)28-23-37(11,12)41(16-18-43)38(13,14)24-28/h19-20,27-28,42-43,46H,15-18,21-25H2,1-14H3,(H,44,45)
InChIKeyFABSBLCEEBNFAZ-UHFFFAOYSA-N
XLogP7.22
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.98
LogP ≤ 57.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Propanedioic acid, 2-((3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl)methyl)-2-butyl-, 1,3-bis(1,2,2,6,6-pentamethyl-4-piperidinyl) ester
CID 93348
Nxn-188
CID 242911
7-{(R)-2-[(E)-(S)-3-Hydroxy-4-(4-hydroxy-3-isopropyl-phenyl)-but-1-enyl]-6-oxo-piperidin-1-yl}-heptanoic acid
CID 10002871
4-(3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionyloxy)-1-(2-(3-(3,5-di-tert-butyl-4-hydrophenyl)propionyloxy)ethyl)-2,2,6,6-tetramethylpiperidine
CID 14817840
Bis(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-butyl-2-(3,5-ditert-butyl-4-hydroxyphenyl)propanedioate
CID 91136357
2-[4-[3-(3,5-Ditert-butyl-4-hydroxyphenyl)propanoyloxy]-2,2,6,6-tetramethylpiperidin-1-yl]ethyl 3-(3,5-ditert-butylcyclohexa-1,5-dien-1-yl)propanoate
CID 89953510
(2,5-Dimethylpiperazine-1,4-diyl)diethylene bis(3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate)
CID 44152829
1,4-Bis(ethenyl)-2,5-dimethylpiperazine;bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 139594695
2-[Bis(2-{[3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propanoyl]oxy}ethyl)amino]ethyl 3-(3,5-DI-tert-butyl-4-hydroxyphenyl)propanoate
CID 3102000
N-(2-((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)ethyl)-N,N-dimethylhexadecan-1-aminium bromide
CID 44655464
N-(2-((3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoyl)oxy)ethyl)-N,N-dimethyldodecan-1-aminium bromide
CID 44659281
Bis(1,2,2,6,6-pentamethylpiperidin-3-yl) 2-butyl-2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]propanedioate
CID 11585619

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid (CID 175008644) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid is CC(C)(C)c1cc(C(CC(=O)O)(C2CC(C)(C)N(CCO)C(C)(C)C2)C2CC(C)(C)N(CCO)C(C)(C)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid?
The InChIKey is FABSBLCEEBNFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H68N2O5/c1-33(2,3)29-19-26(20-30(32(29)46)34(4,5)6)39(25-31(44)45,27-21-35(7,8)40(15-17-42)36(9,10)22-27)28-23-37(11,12)41(16-18-43)38(13,14)24-28/h19-20,27-28,42-43,46H,15-18,21-25H2,1-14H3,(H,44,45).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid has a molecular weight of 644.98 g/mol, XLogP of 7.22, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis[1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 175008644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).