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

C68H100F10N2O12 — CID 159885526

IUPAC1-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
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)F.C=CC(=O)OCCCC.CCC1(C)CC(=O)C(C)C(C)(CC)N1OC(C)c1ccccc1.CCCCOC(=O)C(CC(ON1C(C)(CC)CC(=O)C(C)C1(C)CC)C(=O)OCCC(F)(F)C(F)(F)F)CC(C)c1ccccc1
InChIInChI=1S/C34H50F5NO6.C20H31NO2.C7H7F5O2.C7H12O2/c1-8-11-18-44-29(42)26(20-23(4)25-15-13-12-14-16-25)21-28(30(43)45-19-17-33(35,36)34(37,38)39)46-40-31(6,9-2)22-27(41)24(5)32(40,7)10-3;1-7-19(5)14-18(22)15(3)20(6,8-2)21(19)23-16(4)17-12-10-9-11-13-17;1-2-5(13)14-4-3-6(8,9)7(10,11)12;1-3-5-6-9-7(8)4-2/h12-16,23-24,26,28H,8-11,17-22H2,1-7H3;9-13,15-16H,7-8,14H2,1-6H3;2H,1,3-4H2;4H,2-3,5-6H2,1H3
InChIKeyNUBXLJXQZMRFKR-UHFFFAOYSA-N
MW1327.53 g/mol
LogP16.96
Rot. Bonds30

About 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

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 (PubChem CID 159885526) has the molecular formula C68H100F10N2O12 and a molecular weight of 1327.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID159885526
Molecular FormulaC68H100F10N2O12
Molecular Weight1327.53 g/mol
Exact Mass1326.71
IUPAC Name1-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
SMILESC=CC(=O)OCCC(F)(F)C(F)(F)F.C=CC(=O)OCCCC.CCC1(C)CC(=O)C(C)C(C)(CC)N1OC(C)c1ccccc1.CCCCOC(=O)C(CC(ON1C(C)(CC)CC(=O)C(C)C1(C)CC)C(=O)OCCC(F)(F)C(F)(F)F)CC(C)c1ccccc1
InChIInChI=1S/C34H50F5NO6.C20H31NO2.C7H7F5O2.C7H12O2/c1-8-11-18-44-29(42)26(20-23(4)25-15-13-12-14-16-25)21-28(30(43)45-19-17-33(35,36)34(37,38)39)46-40-31(6,9-2)22-27(41)24(5)32(40,7)10-3;1-7-19(5)14-18(22)15(3)20(6,8-2)21(19)23-16(4)17-12-10-9-11-13-17;1-2-5(13)14-4-3-6(8,9)7(10,11)12;1-3-5-6-9-7(8)4-2/h12-16,23-24,26,28H,8-11,17-22H2,1-7H3;9-13,15-16H,7-8,14H2,1-6H3;2H,1,3-4H2;4H,2-3,5-6H2,1H3
InChIKeyNUBXLJXQZMRFKR-UHFFFAOYSA-N
XLogP16.96
TPSA164.28 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001327.53
LogP ≤ 516.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
2,6-diethyl-N-methoxy-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-imine
CID 73446136
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
7-O-(2-ethylhexyl) 1-O-(2,2,2-trifluoroethyl) 2-[2-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxypropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate
CID 143850347
2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
CID 141020106
7-O-tert-butyl 1-O-(2,2,2-trifluoroethyl) (2R)-2-[1-(2,6-diethyl-2,3,6-trimethyl-4-oxopiperidin-1-yl)oxy-2-methylpropan-2-yl]-6-(2,2-dimethyl-3-phenylbutyl)-2,4,4,5,5-pentamethylheptanedioate
CID 162557450
6-[[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]amino]-6-oxohexanoic acid
CID 21361380
1-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]-3,4-dimethylpyrrole-2,5-dione
CID 22992818

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCC(F)(F)C(F)(F)F.C=CC(=O)OCCCC.CCC1(C)CC(=O)C(C)C(C)(CC)N1OC(C)c1ccccc1.CCCCOC(=O)C(CC(ON1C(C)(CC)CC(=O)C(C)C1(C)CC)C(=O)OCCC(F)(F)C(F)(F)F)CC(C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is NUBXLJXQZMRFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H50F5NO6.C20H31NO2.C7H7F5O2.C7H12O2/c1-8-11-18-44-29(42)26(20-23(4)25-15-13-12-14-16-25)21-28(30(43)45-19-17-33(35,36)34(37,38)39)46-40-31(6,9-2)22-27(41)24(5)32(40,7)10-3;1-7-19(5)14-18(22)15(3)20(6,8-2)21(19)23-16(4)17-12-10-9-11-13-17;1-2-5(13)14-4-3-6(8,9)7(10,11)12;1-3-5-6-9-7(8)4-2/h12-16,23-24,26,28H,8-11,17-22H2,1-7H3;9-13,15-16H,7-8,14H2,1-6H3;2H,1,3-4H2;4H,2-3,5-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1327.53 g/mol, XLogP of 16.96, 30 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159885526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).