3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid

C32H53NO5 — CID 175578181

IUPAC3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid
SMILESCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)O)C(=O)OC1CCN(C)C(C)(C)C1(C)C
InChIInChI=1S/C32H53NO5/c1-13-14-21(17-20-18-22(29(2,3)4)26(34)23(19-20)30(5,6)7)25(27(35)36)28(37)38-24-15-16-33(12)32(10,11)31(24,8)9/h18-19,21,24-25,34H,13-17H2,1-12H3,(H,35,36)
InChIKeyXSIVABTYURMZHW-UHFFFAOYSA-N
MW531.78 g/mol
LogP6.70
Rot. Bonds8

About 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid

3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid (PubChem CID 175578181) has the molecular formula C32H53NO5 and a molecular weight of 531.78 g/mol. Its IUPAC name is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid.

Molecular Properties

Compound Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid
PubChem CID175578181
Molecular FormulaC32H53NO5
Molecular Weight531.78 g/mol
Exact Mass531.39
IUPAC Name3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid
SMILESCCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)O)C(=O)OC1CCN(C)C(C)(C)C1(C)C
InChIInChI=1S/C32H53NO5/c1-13-14-21(17-20-18-22(29(2,3)4)26(34)23(19-20)30(5,6)7)25(27(35)36)28(37)38-24-15-16-33(12)32(10,11)31(24,8)9/h18-19,21,24-25,34H,13-17H2,1-12H3,(H,35,36)
InChIKeyXSIVABTYURMZHW-UHFFFAOYSA-N
XLogP6.70
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid?
The IUPAC name of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid (CID 175578181) is 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid.
What is the SMILES notation for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid?
The canonical SMILES for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid is CCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(C(=O)O)C(=O)OC1CCN(C)C(C)(C)C1(C)C.
What is the InChIKey of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid?
The InChIKey is XSIVABTYURMZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H53NO5/c1-13-14-21(17-20-18-22(29(2,3)4)26(34)23(19-20)30(5,6)7)25(27(35)36)28(37)38-24-15-16-33(12)32(10,11)31(24,8)9/h18-19,21,24-25,34H,13-17H2,1-12H3,(H,35,36).
What are the key properties of 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid?
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid has a molecular weight of 531.78 g/mol, XLogP of 6.70, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2-(1,2,2,3,3-pentamethylpiperidin-4-yl)oxycarbonylhexanoic acid is sourced from PubChem (CID 175578181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).