4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

C58H81NO12 — CID 123824871

IUPAC4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
SMILESC=CC(=O)OCC(C)(C)CC(C)(C)COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC(C)(C)CCC(C)(C)CCOC(=O)CCC(=O)OC4CC(C)(C)N(C)C(C)(C)C4)cc3)cc2)cc1
InChIInChI=1S/C58H81NO12/c1-15-48(60)68-40-56(8,9)38-55(6,7)39-67-44-22-18-42(19-23-44)52(64)71-46-26-24-45(25-27-46)70-51(63)41-16-20-43(21-17-41)65-34-32-53(2,3)30-31-54(4,5)33-35-66-49(61)28-29-50(62)69-47-36-57(10,11)59(14)58(12,13)37-47/h15-27,47H,1,28-40H2,2-14H3
InChIKeyNJPZTMUISMDZBJ-UHFFFAOYSA-N
MW984.28 g/mol
LogP12.19
Rot. Bonds26

About 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate

4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (PubChem CID 123824871) has the molecular formula C58H81NO12 and a molecular weight of 984.28 g/mol. Its IUPAC name is 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.

Molecular Properties

Compound Name4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
PubChem CID123824871
Molecular FormulaC58H81NO12
Molecular Weight984.28 g/mol
Exact Mass983.58
IUPAC Name4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
SMILESC=CC(=O)OCC(C)(C)CC(C)(C)COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC(C)(C)CCC(C)(C)CCOC(=O)CCC(=O)OC4CC(C)(C)N(C)C(C)(C)C4)cc3)cc2)cc1
InChIInChI=1S/C58H81NO12/c1-15-48(60)68-40-56(8,9)38-55(6,7)39-67-44-22-18-42(19-23-44)52(64)71-46-26-24-45(25-27-46)70-51(63)41-16-20-43(21-17-41)65-34-32-53(2,3)30-31-54(4,5)33-35-66-49(61)28-29-50(62)69-47-36-57(10,11)59(14)58(12,13)37-47/h15-27,47H,1,28-40H2,2-14H3
InChIKeyNJPZTMUISMDZBJ-UHFFFAOYSA-N
XLogP12.19
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500984.28
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate with MolForge

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Related Compounds

4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[8-[4-[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 58030561
1-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 175970520
1-O-[6-[4-(4-acetyloxy-2-methylphenoxy)carbonylphenoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 58030553
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-[2-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]propan-2-yl]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 59702743
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589

Frequently Asked Questions

What is the IUPAC name of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
The IUPAC name of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate (CID 123824871) is 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate.
What is the SMILES notation for 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
The canonical SMILES for 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is C=CC(=O)OCC(C)(C)CC(C)(C)COc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCC(C)(C)CCC(C)(C)CCOC(=O)CCC(=O)OC4CC(C)(C)N(C)C(C)(C)C4)cc3)cc2)cc1.
What is the InChIKey of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
The InChIKey is NJPZTMUISMDZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H81NO12/c1-15-48(60)68-40-56(8,9)38-55(6,7)39-67-44-22-18-42(19-23-44)52(64)71-46-26-24-45(25-27-46)70-51(63)41-16-20-43(21-17-41)65-34-32-53(2,3)30-31-54(4,5)33-35-66-49(61)28-29-50(62)69-47-36-57(10,11)59(14)58(12,13)37-47/h15-27,47H,1,28-40H2,2-14H3.
What are the key properties of 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate?
4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate has a molecular weight of 984.28 g/mol, XLogP of 12.19, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) 1-O-[3,3,6,6-tetramethyl-8-[4-[4-[4-(2,2,4,4-tetramethyl-5-prop-2-enoyloxypentoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate is sourced from PubChem (CID 123824871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).