2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate

C56H101N3O8 — CID 159323254

IUPAC2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate
SMILESCC(C)C1(C)CC(OC(=O)C(CCCCCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)C1
InChIInChI=1S/C56H101N3O8/c1-35(2)53(17)30-39(26-49(9,10)34-53)65-46(61)43(24-22-21-23-25-44(60)64-40-27-50(11,12)57-54(18,31-40)36(3)4)45(47(62)66-41-28-51(13,14)58-55(19,32-41)37(5)6)48(63)67-42-29-52(15,16)59-56(20,33-42)38(7)8/h35-43,45,57-59H,21-34H2,1-20H3
InChIKeyLEAMVRATZUBZQT-UHFFFAOYSA-N
MW944.44 g/mol
LogP11.42
Rot. Bonds18

About 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate

2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate (PubChem CID 159323254) has the molecular formula C56H101N3O8 and a molecular weight of 944.44 g/mol. Its IUPAC name is 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate.

Molecular Properties

Compound Name2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate
PubChem CID159323254
Molecular FormulaC56H101N3O8
Molecular Weight944.44 g/mol
Exact Mass943.76
IUPAC Name2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate
SMILESCC(C)C1(C)CC(OC(=O)C(CCCCCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)C1
InChIInChI=1S/C56H101N3O8/c1-35(2)53(17)30-39(26-49(9,10)34-53)65-46(61)43(24-22-21-23-25-44(60)64-40-27-50(11,12)57-54(18,31-40)36(3)4)45(47(62)66-41-28-51(13,14)58-55(19,32-41)37(5)6)48(63)67-42-29-52(15,16)59-56(20,33-42)38(7)8/h35-43,45,57-59H,21-34H2,1-20H3
InChIKeyLEAMVRATZUBZQT-UHFFFAOYSA-N
XLogP11.42
TPSA141.29 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500944.44
LogP ≤ 511.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
CID 121247839
bis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptanedioate
CID 121244522
2-O-(3,3,5,5-tetramethylcyclohexyl) 1-O,3-O,4-O-tris(2,2,6,6-tetramethylpiperidin-4-yl) butane-1,2,3,4-tetracarboxylate
CID 58322136
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;2,2,6,6-tetramethylpiperidin-4-one
CID 137378199
tetrakis(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl) butane-1,1,2,4-tetracarboxylate
CID 121247883
tetrakis(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) ethane-1,1,1,2-tetracarboxylate
CID 121247846
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;decanedioic acid
CID 159079251
bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;(2,2,6,6-tetramethylpiperidin-4-yl) butanoate
CID 161160145
(2,2,6,6-tetramethylpiperidin-4-yl) 9-formylundecanoate
CID 126548120
bis(2,2,6,6-tetramethylpiperidin-4-yl) 3-ethyldecanedioate
CID 137448538
bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) butanedioate;bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;bis(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl) 2-ethyldecanedioate;bis(2,2,6,6-tetramethylpiperidin-4-yl) decanedioate;bis(2,2,6,6-tetramethylpiperidin-4-yl) 2-ethyldecanedioate
CID 159805221
(2,2,6,6-tetramethylpiperidin-4-yl) 10-oxodecanoate
CID 126551822

Frequently Asked Questions

What is the IUPAC name of 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate?
The IUPAC name of 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate (CID 159323254) is 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate.
What is the SMILES notation for 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate?
The canonical SMILES for 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate is CC(C)C1(C)CC(OC(=O)C(CCCCCC(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)C(=O)OC2CC(C)(C)NC(C)(C(C)C)C2)CC(C)(C)C1.
What is the InChIKey of 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate?
The InChIKey is LEAMVRATZUBZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H101N3O8/c1-35(2)53(17)30-39(26-49(9,10)34-53)65-46(61)43(24-22-21-23-25-44(60)64-40-27-50(11,12)57-54(18,31-40)36(3)4)45(47(62)66-41-28-51(13,14)58-55(19,32-41)37(5)6)48(63)67-42-29-52(15,16)59-56(20,33-42)38(7)8/h35-43,45,57-59H,21-34H2,1-20H3.
What are the key properties of 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate?
2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate has a molecular weight of 944.44 g/mol, XLogP of 11.42, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3,3,5-trimethyl-5-propan-2-ylcyclohexyl) 1-O,1-O,7-O-tris(2,2,6-trimethyl-6-propan-2-ylpiperidin-4-yl) heptane-1,1,2,7-tetracarboxylate is sourced from PubChem (CID 159323254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).