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

C42H72N2O5 — CID 87839503

IUPAC3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
SMILESCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C)(OC(=O)CC(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H72N2O5/c1-19-42(28-23-37(8,9)43(17)38(10,11)24-28,29-25-39(12,13)44(18)40(14,15)26-29)41(16,49-33(47)22-32(45)46)27-20-30(35(2,3)4)34(48)31(21-27)36(5,6)7/h20-21,28-29,48H,19,22-26H2,1-18H3,(H,45,46)
InChIKeyBHBQAYRFDQJOGK-UHFFFAOYSA-N
MW685.05 g/mol
LogP9.41
Rot. Bonds8

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

3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 87839503) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
PubChem CID87839503
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
SMILESCCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C)(OC(=O)CC(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C42H72N2O5/c1-19-42(28-23-37(8,9)43(17)38(10,11)24-28,29-25-39(12,13)44(18)40(14,15)26-29)41(16,49-33(47)22-32(45)46)27-20-30(35(2,3)4)34(48)31(21-27)36(5,6)7/h20-21,28-29,48H,19,22-26H2,1-18H3,(H,45,46)
InChIKeyBHBQAYRFDQJOGK-UHFFFAOYSA-N
XLogP9.41
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 59.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid (CID 87839503) is 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid is CCC(C1CC(C)(C)N(C)C(C)(C)C1)(C1CC(C)(C)N(C)C(C)(C)C1)C(C)(OC(=O)CC(=O)O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?
The InChIKey is BHBQAYRFDQJOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-19-42(28-23-37(8,9)43(17)38(10,11)24-28,29-25-39(12,13)44(18)40(14,15)26-29)41(16,49-33(47)22-32(45)46)27-20-30(35(2,3)4)34(48)31(21-27)36(5,6)7/h20-21,28-29,48H,19,22-26H2,1-18H3,(H,45,46).
What are the key properties of 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid?
3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 685.05 g/mol, XLogP of 9.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-ditert-butyl-4-hydroxyphenyl)-3,3-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 87839503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).