17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate

C111H170N2O28 — CID 159704396

IUPAC17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCOc1ccccc1.C=CC(=O)OCCNC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCCCC(CC)COC(=O)C(CC)CCCCC(CCCCC(C)(CCCCC(C)(CC)C(=O)OCC(C)C)C(=O)OCCOc1ccccc1)C(=O)OCCNC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C61H97NO14.C18H23NO7.C12H14O3.C12H22O2.C8H14O2/c1-11-15-25-47(12-2)45-75-54(64)48(13-3)26-19-20-27-50(55(65)72-39-38-62-58(68)74-43-41-71-52-33-31-49(32-34-52)53(63)59(7,8)69)28-21-22-36-61(10,57(67)73-42-40-70-51-29-17-16-18-30-51)37-24-23-35-60(9,14-4)56(66)76-44-46(5)6;1-4-15(20)25-10-9-19-17(22)26-12-11-24-14-7-5-13(6-8-14)16(21)18(2,3)23;1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-6(2)5-10-8(9)7(3)4/h16-18,29-34,46-48,50,69H,11-15,19-28,35-45H2,1-10H3,(H,62,68);4-8,23H,1,9-12H2,2-3H3,(H,19,22);3-7H,1,8-9H2,2H3;11H,3,5-9H2,1-2,4H3;6H,3,5H2,1-2,4H3
InChIKeyMYAJLQFPQUWUSB-UHFFFAOYSA-N
MW1980.57 g/mol
LogP21.36
Rot. Bonds67

About 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate

17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate (PubChem CID 159704396) has the molecular formula C111H170N2O28 and a molecular weight of 1980.57 g/mol. Its IUPAC name is 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate
PubChem CID159704396
Molecular FormulaC111H170N2O28
Molecular Weight1980.57 g/mol
Exact Mass1979.19
IUPAC Name17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCOc1ccccc1.C=CC(=O)OCCNC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCCCC(CC)COC(=O)C(CC)CCCCC(CCCCC(C)(CCCCC(C)(CC)C(=O)OCC(C)C)C(=O)OCCOc1ccccc1)C(=O)OCCNC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C61H97NO14.C18H23NO7.C12H14O3.C12H22O2.C8H14O2/c1-11-15-25-47(12-2)45-75-54(64)48(13-3)26-19-20-27-50(55(65)72-39-38-62-58(68)74-43-41-71-52-33-31-49(32-34-52)53(63)59(7,8)69)28-21-22-36-61(10,57(67)73-42-40-70-51-29-17-16-18-30-51)37-24-23-35-60(9,14-4)56(66)76-44-46(5)6;1-4-15(20)25-10-9-19-17(22)26-12-11-24-14-7-5-13(6-8-14)16(21)18(2,3)23;1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-6(2)5-10-8(9)7(3)4/h16-18,29-34,46-48,50,69H,11-15,19-28,35-45H2,1-10H3,(H,62,68);4-8,23H,1,9-12H2,2-3H3,(H,19,22);3-7H,1,8-9H2,2H3;11H,3,5-9H2,1-2,4H3;6H,3,5H2,1-2,4H3
InChIKeyMYAJLQFPQUWUSB-UHFFFAOYSA-N
XLogP21.36
TPSA398.58 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds67
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001980.57
LogP ≤ 521.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

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'}

Analyze 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

butyl 2-methylprop-2-enoate;2-phenoxyethyl prop-2-enoate;styrene
CID 66750102
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 161202218
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 158293051
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[10,11-dioctyl-20-oxo-20-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]icosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate;[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 159155894
[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexyl] 20-[2-[[20-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]-10,11-dioctyl-20-oxoicosanoyl]amino]ethylamino]-10,11-dioctyl-20-oxoicosanoate
CID 58570115
2-[2-[4-[(Z)-2,4,5-trimethylhex-3-en-3-yl]phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate
CID 156746841
2-[2-[1-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 58434140
4-[2,6-dimethyl-2-(3-methylbutyl)heptanoyl]oxybutyl 2,10-dimethyl-2-(3-methylbutyl)undecanoate;4-prop-2-enoyloxybutyl 2-methylprop-2-enoate
CID 158324036
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
4-butoxycarbonylpenta-2,4-dienoic acid;butyl prop-2-enoate;2-ethylhexyl prop-2-enoate;4-(2-methylpropoxycarbonyl)penta-2,4-dienoic acid
CID 173249539
butyl 2-methylprop-2-enoate;2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl prop-2-enoate
CID 159107941
2-[2-[4-[2-[4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 59378635

Frequently Asked Questions

What is the IUPAC name of 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate?
The IUPAC name of 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate (CID 159704396) is 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC(C)C.C=C(C)C(=O)OCC(CC)CCCC.C=C(C)C(=O)OCCOc1ccccc1.C=CC(=O)OCCNC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.CCCCC(CC)COC(=O)C(CC)CCCCC(CCCCC(C)(CCCCC(C)(CC)C(=O)OCC(C)C)C(=O)OCCOc1ccccc1)C(=O)OCCNC(=O)OCCOc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate?
The InChIKey is MYAJLQFPQUWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H97NO14.C18H23NO7.C12H14O3.C12H22O2.C8H14O2/c1-11-15-25-47(12-2)45-75-54(64)48(13-3)26-19-20-27-50(55(65)72-39-38-62-58(68)74-43-41-71-52-33-31-49(32-34-52)53(63)59(7,8)69)28-21-22-36-61(10,57(67)73-42-40-70-51-29-17-16-18-30-51)37-24-23-35-60(9,14-4)56(66)76-44-46(5)6;1-4-15(20)25-10-9-19-17(22)26-12-11-24-14-7-5-13(6-8-14)16(21)18(2,3)23;1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11;1-5-7-8-11(6-2)9-14-12(13)10(3)4;1-6(2)5-10-8(9)7(3)4/h16-18,29-34,46-48,50,69H,11-15,19-28,35-45H2,1-10H3,(H,62,68);4-8,23H,1,9-12H2,2-3H3,(H,19,22);3-7H,1,8-9H2,2H3;11H,3,5-9H2,1-2,4H3;6H,3,5H2,1-2,4H3.
What are the key properties of 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate?
17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate has a molecular weight of 1980.57 g/mol, XLogP of 21.36, 67 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 17-O-(2-ethylhexyl) 12-O-[2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl] 2-O-(2-methylpropyl) 7-O-(2-phenoxyethyl) 3,8-dimethylicosane-2,7,12,17-tetracarboxylate;2-ethylhexyl 2-methylprop-2-enoate;2-[2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethoxycarbonylamino]ethyl prop-2-enoate;2-methylpropyl 2-methylprop-2-enoate;2-phenoxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 159704396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).