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

C42H72N2O5 — CID 54336892

IUPAC3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(CCCOC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-37(2,3)32-21-27(22-33(34(32)45)38(4,5)6)20-31(35(46)47)36(48)49-19-17-18-30(28-23-39(7,8)43(15)40(9,10)24-28)29-25-41(11,12)44(16)42(13,14)26-29/h21-22,28-31,45H,17-20,23-26H2,1-16H3,(H,46,47)
InChIKeyTWCIEIJAAYQZQZ-UHFFFAOYSA-N
MW685.05 g/mol
LogP8.97
Rot. Bonds10

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

3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid (PubChem CID 54336892) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid
PubChem CID54336892
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(CCCOC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-37(2,3)32-21-27(22-33(34(32)45)38(4,5)6)20-31(35(46)47)36(48)49-19-17-18-30(28-23-39(7,8)43(15)40(9,10)24-28)29-25-41(11,12)44(16)42(13,14)26-29/h21-22,28-31,45H,17-20,23-26H2,1-16H3,(H,46,47)
InChIKeyTWCIEIJAAYQZQZ-UHFFFAOYSA-N
XLogP8.97
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 58.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid?
The IUPAC name of 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid (CID 54336892) is 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid is CN1C(C)(C)CC(C(CCCOC(=O)C(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid?
The InChIKey is TWCIEIJAAYQZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-37(2,3)32-21-27(22-33(34(32)45)38(4,5)6)20-31(35(46)47)36(48)49-19-17-18-30(28-23-39(7,8)43(15)40(9,10)24-28)29-25-41(11,12)44(16)42(13,14)26-29/h21-22,28-31,45H,17-20,23-26H2,1-16H3,(H,46,47).
What are the key properties of 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid?
3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid has a molecular weight of 685.05 g/mol, XLogP of 8.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butoxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxopropanoic acid is sourced from PubChem (CID 54336892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).