[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate

C32H55NO3 — CID 175064164

IUPAC[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate
SMILESCCC(=O)OCCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C32H55NO3/c1-13-27(34)36-17-15-14-16-24(23-20-31(8,9)33(12)32(10,11)21-23)22-18-25(29(2,3)4)28(35)26(19-22)30(5,6)7/h18-19,23-24,35H,13-17,20-21H2,1-12H3
InChIKeyAAUOJTLDRHOBMH-UHFFFAOYSA-N
MW501.80 g/mol
LogP8.09
Rot. Bonds8

About [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate

[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate (PubChem CID 175064164) has the molecular formula C32H55NO3 and a molecular weight of 501.80 g/mol. Its IUPAC name is [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate.

Molecular Properties

Compound Name[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate
PubChem CID175064164
Molecular FormulaC32H55NO3
Molecular Weight501.80 g/mol
Exact Mass501.42
IUPAC Name[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate
SMILESCCC(=O)OCCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C32H55NO3/c1-13-27(34)36-17-15-14-16-24(23-20-31(8,9)33(12)32(10,11)21-23)22-18-25(29(2,3)4)28(35)26(19-22)30(5,6)7/h18-19,23-24,35H,13-17,20-21H2,1-12H3
InChIKeyAAUOJTLDRHOBMH-UHFFFAOYSA-N
XLogP8.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate
CID 175071124
1-O-[5-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl] 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanedioate
CID 87403894
3-butoxy-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-3-oxo-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)propanoic acid
CID 175327402
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
(1,2,2,6,6-pentamethylpiperidin-4-yl) 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-formyl-2-[(1,2,2,6,6-pentamethylpiperidin-4-yl)oxymethyl]heptanoate
CID 146322192
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
[2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-propanoyloxyethyl] 2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(2,2,6,6-tetramethylpiperidin-4-yl)propanoate
CID 54209408
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
3-[1-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentan-2-yl]oxy-3-oxopropanoic acid
CID 155011051
(1,2,2,6,6-pentamethylpiperidin-4-yl) 4-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2,3-trimethylbutanoate
CID 143162480

Frequently Asked Questions

What is the IUPAC name of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate?
The IUPAC name of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate (CID 175064164) is [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate.
What is the SMILES notation for [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate?
The canonical SMILES for [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate is CCC(=O)OCCCCC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate?
The InChIKey is AAUOJTLDRHOBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55NO3/c1-13-27(34)36-17-15-14-16-24(23-20-31(8,9)33(12)32(10,11)21-23)22-18-25(29(2,3)4)28(35)26(19-22)30(5,6)7/h18-19,23-24,35H,13-17,20-21H2,1-12H3.
What are the key properties of [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate?
[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate has a molecular weight of 501.80 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate is sourced from PubChem (CID 175064164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).