5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C34H61NO8 — CID 126725766

IUPAC5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC1(CC)CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC(C)C
InChIInChI=1S/C34H61NO8/c1-13-16-21-40-27(37)32(11,14-2)24-33(12,28(38)41-22-25(4)5)23-31(9,10)26(36)42-34(15-3)17-19-35(20-18-34)29(39)43-30(6,7)8/h25H,13-24H2,1-12H3
InChIKeyMFESBUPVMRKHCK-UHFFFAOYSA-N
MW611.86 g/mol
LogP7.48
Rot. Bonds15

About 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 126725766) has the molecular formula C34H61NO8 and a molecular weight of 611.86 g/mol. Its IUPAC name is 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID126725766
Molecular FormulaC34H61NO8
Molecular Weight611.86 g/mol
Exact Mass611.44
IUPAC Name5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC1(CC)CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC(C)C
InChIInChI=1S/C34H61NO8/c1-13-16-21-40-27(37)32(11,14-2)24-33(12,28(38)41-22-25(4)5)23-31(9,10)26(36)42-34(15-3)17-19-35(20-18-34)29(39)43-30(6,7)8/h25H,13-24H2,1-12H3
InChIKeyMFESBUPVMRKHCK-UHFFFAOYSA-N
XLogP7.48
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.86
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Related Compounds

triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
tert-butyl 4-(2,2-dimethylbutanoyloxy)-4-ethylpiperidine-1-carboxylate;5-butylnonan-5-yl 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate;(2,4-dimethyl-3-propan-2-ylpentan-3-yl) 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate;2,3,3-trimethylbutan-2-yl 4-(2,2-dimethylbutanoyloxy)-4-methylpiperidine-1-carboxylate
CID 162159068
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
CID 106940667
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 4-tert-butyl-4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 158168486
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 134463645

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 126725766) is 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCOC(=O)C(C)(CC)CC(C)(CC(C)(C)C(=O)OC1(CC)CCN(C(=O)OC(C)(C)C)CC1)C(=O)OCC(C)C.
What is the InChIKey of 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is MFESBUPVMRKHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H61NO8/c1-13-16-21-40-27(37)32(11,14-2)24-33(12,28(38)41-22-25(4)5)23-31(9,10)26(36)42-34(15-3)17-19-35(20-18-34)29(39)43-30(6,7)8/h25H,13-24H2,1-12H3.
What are the key properties of 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 611.86 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 1-O-[4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl] 3-O-(2-methylpropyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 126725766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).