3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate

C52H96N2O8 — CID 58004425

IUPAC3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C52H96N2O8/c1-11-13-15-17-19-21-23-25-27-29-31-33-59-45(55)35-43(47(57)60-34-32-30-28-26-24-22-20-18-16-14-12-2)44(48(58)62-42-39-51(7,8)54-52(9,10)40-42)36-46(56)61-41-37-49(3,4)53-50(5,6)38-41/h41-44,53-54H,11-40H2,1-10H3
InChIKeyKTIFQEMTEKQXMG-UHFFFAOYSA-N
MW877.35 g/mol
LogP12.41
Rot. Bonds33

About 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate

3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate (PubChem CID 58004425) has the molecular formula C52H96N2O8 and a molecular weight of 877.35 g/mol. Its IUPAC name is 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate.

Molecular Properties

Compound Name3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate
PubChem CID58004425
Molecular FormulaC52H96N2O8
Molecular Weight877.35 g/mol
Exact Mass876.72
IUPAC Name3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate
SMILESCCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1
InChIInChI=1S/C52H96N2O8/c1-11-13-15-17-19-21-23-25-27-29-31-33-59-45(55)35-43(47(57)60-34-32-30-28-26-24-22-20-18-16-14-12-2)44(48(58)62-42-39-51(7,8)54-52(9,10)40-42)36-46(56)61-41-37-49(3,4)53-50(5,6)38-41/h41-44,53-54H,11-40H2,1-10H3
InChIKeyKTIFQEMTEKQXMG-UHFFFAOYSA-N
XLogP12.41
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.35
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) 1-O-tridecyl butane-1,2,3,4-tetracarboxylate
CID 6365990
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
1-O,2-O,3-O-tris(2,2-dimethyl-6-methylidenepiperidin-4-yl) 4-O-(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
CID 70371998
1,10-bis(2,2,6,6-tetramethylpiperidin-4-yl)decane-1,10-dione;tetrapiperidin-4-yl butane-1,2,3,4-tetracarboxylate
CID 91331242
bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-[3-[4-[4,4-bis[(2,2,6,6-tetramethylpiperidin-4-yl)oxycarbonyl]octoxy]-4-oxobutanoyl]oxypropyl]-2-butylpropanedioate;tetrakis(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate;(2,2,6,6-tetramethylpiperidin-4-yl) 5-[3,4-bis[5-oxo-5-(2,2,6,6-tetramethylpiperidin-4-yl)oxypentyl]phenyl]pentanoate
CID 160616728
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;(2,2,6,6-tetramethylpiperidin-4-yl) butanoate
CID 161160145
4-decoxy-2,2,6,6-tetramethylpiperidine
CID 141105994
nonyl 3-methylbutanoate
CID 5463914
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
1-O-(2-hydroxyethyl) 4-O-(2,2,6,6-tetramethylpiperidin-4-yl) butanedioate
CID 70364233
(2,2,6,6-tetramethylpiperidin-4-yl) 6-prop-2-enoyloxyhexanoate
CID 90295268
dodecyl 3-hydroxybutanoate
CID 18955122

Frequently Asked Questions

What is the IUPAC name of 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate?
The IUPAC name of 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate (CID 58004425) is 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate.
What is the SMILES notation for 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate?
The canonical SMILES for 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate is CCCCCCCCCCCCCOC(=O)CC(C(=O)OCCCCCCCCCCCCC)C(CC(=O)OC1CC(C)(C)NC(C)(C)C1)C(=O)OC1CC(C)(C)NC(C)(C)C1.
What is the InChIKey of 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate?
The InChIKey is KTIFQEMTEKQXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H96N2O8/c1-11-13-15-17-19-21-23-25-27-29-31-33-59-45(55)35-43(47(57)60-34-32-30-28-26-24-22-20-18-16-14-12-2)44(48(58)62-42-39-51(7,8)54-52(9,10)40-42)36-46(56)61-41-37-49(3,4)53-50(5,6)38-41/h41-44,53-54H,11-40H2,1-10H3.
What are the key properties of 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate?
3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate has a molecular weight of 877.35 g/mol, XLogP of 12.41, 33 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O,4-O-bis(2,2,6,6-tetramethylpiperidin-4-yl) 1-O,2-O-ditridecyl butane-1,2,3,4-tetracarboxylate is sourced from PubChem (CID 58004425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).