5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate

C43H58F13NO8 — CID 58150305

IUPAC5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC(CC(ON1C(C)(CC)CC(=O)C(C)C1(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC)CC(C)c1ccccc1
InChIInChI=1S/C43H58F13NO8/c1-9-12-20-63-33(59)29(22-26(4)28-16-14-13-15-17-28)23-30(34(60)62-19-10-2)24-32(65-57-36(6,7)27(5)31(58)25-37(57,8)11-3)35(61)64-21-18-38(44,45)39(46,47)40(48,49)41(50,51)42(52,53)43(54,55)56/h13-17,26-27,29-30,32H,9-12,18-25H2,1-8H3
InChIKeyNCPOZQMZFHCKDQ-UHFFFAOYSA-N
MW963.91 g/mol
LogP11.32
Rot. Bonds25

About 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate

5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate (PubChem CID 58150305) has the molecular formula C43H58F13NO8 and a molecular weight of 963.91 g/mol. Its IUPAC name is 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate
PubChem CID58150305
Molecular FormulaC43H58F13NO8
Molecular Weight963.91 g/mol
Exact Mass963.40
IUPAC Name5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate
SMILESCCCCOC(=O)C(CC(CC(ON1C(C)(CC)CC(=O)C(C)C1(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC)CC(C)c1ccccc1
InChIInChI=1S/C43H58F13NO8/c1-9-12-20-63-33(59)29(22-26(4)28-16-14-13-15-17-28)23-30(34(60)62-19-10-2)24-32(65-57-36(6,7)27(5)31(58)25-37(57,8)11-3)35(61)64-21-18-38(44,45)39(46,47)40(48,49)41(50,51)42(52,53)43(54,55)56/h13-17,26-27,29-30,32H,9-12,18-25H2,1-8H3
InChIKeyNCPOZQMZFHCKDQ-UHFFFAOYSA-N
XLogP11.32
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500963.91
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate with MolForge

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Related Compounds

1-O-butyl 5-O-(3,3,4,4,4-pentafluorobutyl) 4-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-(2-phenylpropyl)pentanedioate;butyl prop-2-enoate;2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-one;3,3,4,4,4-pentafluorobutyl prop-2-enoate
CID 159885526
5-O-butyl 1-O-(2,2,3,3,3-pentafluoropropyl) 2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methyl-4-(2-phenylpropyl)pentanedioate
CID 58150304
butyl 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-(4-hydroxybutoxy)ethyl]-4-phenylpentanoate;butyl 2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-4-phenylpentanoate;4-ethenoxybutan-1-ol
CID 159097604
butyl 2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-4-phenylpentanoate;butyl prop-2-enoate;2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-one;methane
CID 162165990
1-O-butyl 5-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 4-ethyl-2-methylpentanedioate
CID 58185074
1-O-dodecyl 7-O-(2-hydroxyethyl) 6-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxypropan-2-yl]-2-(2,2-dimethyl-3-phenylbutyl)-3,3,4,4-tetramethylheptanedioate
CID 143820320
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecyl 2-benzamido-3-oxobutanoate
CID 44557436
2-ethylhexyl 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxypropan-2-yl]-4,4-dimethyl-5-phenylhexanoate
CID 143820323
3,3,4,4,5,5,6,6,6-nonafluorohexyl propyl carbonate
CID 99769637
butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
CID 140958039
2-ethyl-4-[3-[3-[3-[3-[3-[3-[3-(3-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxycarbonyl]-6-methyl-7-oxo-7-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)heptanoic acid;methane
CID 157160728
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269

Frequently Asked Questions

What is the IUPAC name of 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate (CID 58150305) is 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate is CCCCOC(=O)C(CC(CC(ON1C(C)(CC)CC(=O)C(C)C1(C)C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC)CC(C)c1ccccc1.
What is the InChIKey of 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate?
The InChIKey is NCPOZQMZFHCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H58F13NO8/c1-9-12-20-63-33(59)29(22-26(4)28-16-14-13-15-17-28)23-30(34(60)62-19-10-2)24-32(65-57-36(6,7)27(5)31(58)25-37(57,8)11-3)35(61)64-21-18-38(44,45)39(46,47)40(48,49)41(50,51)42(52,53)43(54,55)56/h13-17,26-27,29-30,32H,9-12,18-25H2,1-8H3.
What are the key properties of 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate?
5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate has a molecular weight of 963.91 g/mol, XLogP of 11.32, 25 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-butyl 3-O-propyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 1-(6-ethyl-2,2,3,6-tetramethyl-4-oxopiperidin-1-yl)oxy-7-phenyloctane-1,3,5-tricarboxylate is sourced from PubChem (CID 58150305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).