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

C42H72N2O5 — CID 87143102

IUPAC3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=O)CC(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-36(2,3)31-18-27(19-32(35(31)48)37(4,5)6)21-42(15,49-34(47)20-33(45)46)26-30(28-22-38(7,8)43(16)39(9,10)23-28)29-24-40(11,12)44(17)41(13,14)25-29/h18-19,28-30,48H,20-26H2,1-17H3,(H,45,46)
InChIKeyPRKMQTLVLAHFAW-UHFFFAOYSA-N
MW685.05 g/mol
LogP9.11
Rot. Bonds9

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

3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid (PubChem CID 87143102) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid
PubChem CID87143102
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=O)CC(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-36(2,3)31-18-27(19-32(35(31)48)37(4,5)6)21-42(15,49-34(47)20-33(45)46)26-30(28-22-38(7,8)43(16)39(9,10)23-28)29-24-40(11,12)44(17)41(13,14)25-29/h18-19,28-30,48H,20-26H2,1-17H3,(H,45,46)
InChIKeyPRKMQTLVLAHFAW-UHFFFAOYSA-N
XLogP9.11
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.05
LogP ≤ 59.11
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-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?
The IUPAC name of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid (CID 87143102) is 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid is CN1C(C)(C)CC(C(CC(C)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)OC(=O)CC(=O)O)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?
The InChIKey is PRKMQTLVLAHFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-36(2,3)31-18-27(19-32(35(31)48)37(4,5)6)21-42(15,49-34(47)20-33(45)46)26-30(28-22-38(7,8)43(16)39(9,10)23-28)29-24-40(11,12)44(17)41(13,14)25-29/h18-19,28-30,48H,20-26H2,1-17H3,(H,45,46).
What are the key properties of 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid?
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid has a molecular weight of 685.05 g/mol, XLogP of 9.11, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methyl-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]oxy-3-oxopropanoic acid is sourced from PubChem (CID 87143102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).