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

C61H102N2O6 — CID 175071124

IUPACbis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate
SMILESCC1C(C(CCCCOC(=O)CC(=O)OCCCCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)C2C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N(C)C1C
InChIInChI=1S/C61H102N2O6/c1-38-40(3)62(21)60(17,18)36-46(38)44(42-31-48(56(5,6)7)54(66)49(32-42)57(8,9)10)27-23-25-29-68-52(64)35-53(65)69-30-26-24-28-45(47-37-61(19,20)63(22)41(4)39(47)2)43-33-50(58(11,12)13)55(67)51(34-43)59(14,15)16/h31-34,38-41,44-47,66-67H,23-30,35-37H2,1-22H3
InChIKeyPLQFIYAJIUWGCM-UHFFFAOYSA-N
MW959.49 g/mol
LogP14.48
Rot. Bonds16

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

bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate (PubChem CID 175071124) has the molecular formula C61H102N2O6 and a molecular weight of 959.49 g/mol. Its IUPAC name is bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate.

Molecular Properties

Compound Namebis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate
PubChem CID175071124
Molecular FormulaC61H102N2O6
Molecular Weight959.49 g/mol
Exact Mass958.77
IUPAC Namebis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate
SMILESCC1C(C(CCCCOC(=O)CC(=O)OCCCCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)C2C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N(C)C1C
InChIInChI=1S/C61H102N2O6/c1-38-40(3)62(21)60(17,18)36-46(38)44(42-31-48(56(5,6)7)54(66)49(32-42)57(8,9)10)27-23-25-29-68-52(64)35-53(65)69-30-26-24-28-45(47-37-61(19,20)63(22)41(4)39(47)2)43-33-50(58(11,12)13)55(67)51(34-43)59(14,15)16/h31-34,38-41,44-47,66-67H,23-30,35-37H2,1-22H3
InChIKeyPLQFIYAJIUWGCM-UHFFFAOYSA-N
XLogP14.48
TPSA99.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.49
LogP ≤ 514.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Related Compounds

[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)pentyl] propanoate
CID 175064164
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
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
octadecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)hexanoate
CID 88663662
(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
1-O-(1-methyl-2,6-dimethylidenepiperidin-4-yl) 3-O-(1,2,2-trimethyl-6-methylidenepiperidin-4-yl) 2-[1-(3,5-ditert-butyl-4-hydroxyphenyl)pentyl]propanedioate
CID 89228879
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
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
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

Frequently Asked Questions

What is the IUPAC name of bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate?
The IUPAC name of bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate (CID 175071124) is bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate.
What is the SMILES notation for bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate?
The canonical SMILES for bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate is CC1C(C(CCCCOC(=O)CC(=O)OCCCCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C2CC(C)(C)N(C)C(C)C2C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC(C)(C)N(C)C1C.
What is the InChIKey of bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate?
The InChIKey is PLQFIYAJIUWGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H102N2O6/c1-38-40(3)62(21)60(17,18)36-46(38)44(42-31-48(56(5,6)7)54(66)49(32-42)57(8,9)10)27-23-25-29-68-52(64)35-53(65)69-30-26-24-28-45(47-37-61(19,20)63(22)41(4)39(47)2)43-33-50(58(11,12)13)55(67)51(34-43)59(14,15)16/h31-34,38-41,44-47,66-67H,23-30,35-37H2,1-22H3.
What are the key properties of bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate?
bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate has a molecular weight of 959.49 g/mol, XLogP of 14.48, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-(3,5-ditert-butyl-4-hydroxyphenyl)-5-(1,2,2,5,6-pentamethylpiperidin-4-yl)pentyl] propanedioate is sourced from PubChem (CID 175071124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).