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

C42H72N2O5 — CID 87080302

IUPAC3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(CCCOC(=O)CC(=O)O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-36(2,3)31-20-28(21-32(35(31)48)37(4,5)6)23-42(18-17-19-49-34(47)22-33(45)46,29-24-38(7,8)43(15)39(9,10)25-29)30-26-40(11,12)44(16)41(13,14)27-30/h20-21,29-30,48H,17-19,22-27H2,1-16H3,(H,45,46)
InChIKeyBTAUVNVFYIWGDG-UHFFFAOYSA-N
MW685.05 g/mol
LogP9.11
Rot. Bonds10

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

3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid (PubChem CID 87080302) has the molecular formula C42H72N2O5 and a molecular weight of 685.05 g/mol. Its IUPAC name is 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid
PubChem CID87080302
Molecular FormulaC42H72N2O5
Molecular Weight685.05 g/mol
Exact Mass684.54
IUPAC Name3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid
SMILESCN1C(C)(C)CC(C(CCCOC(=O)CC(=O)O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C
InChIInChI=1S/C42H72N2O5/c1-36(2,3)31-20-28(21-32(35(31)48)37(4,5)6)23-42(18-17-19-49-34(47)22-33(45)46,29-24-38(7,8)43(15)39(9,10)25-29)30-26-40(11,12)44(16)41(13,14)27-30/h20-21,29-30,48H,17-19,22-27H2,1-16H3,(H,45,46)
InChIKeyBTAUVNVFYIWGDG-UHFFFAOYSA-N
XLogP9.11
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 ≤ 59.11
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-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid?
The IUPAC name of 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid (CID 87080302) is 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid.
What is the SMILES notation for 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid?
The canonical SMILES for 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid is CN1C(C)(C)CC(C(CCCOC(=O)CC(=O)O)(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C.
What is the InChIKey of 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid?
The InChIKey is BTAUVNVFYIWGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H72N2O5/c1-36(2,3)31-20-28(21-32(35(31)48)37(4,5)6)23-42(18-17-19-49-34(47)22-33(45)46,29-24-38(7,8)43(15)39(9,10)25-29)30-26-40(11,12)44(16)41(13,14)27-30/h20-21,29-30,48H,17-19,22-27H2,1-16H3,(H,45,46).
What are the key properties of 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid?
3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid has a molecular weight of 685.05 g/mol, XLogP of 9.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-4,4-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)pentoxy]-3-oxopropanoic acid is sourced from PubChem (CID 87080302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).