[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate

C218H392N4O44 — CID 167703624

IUPAC[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC(CCCCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCCOC(=O)C(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
InChIInChI=1S/C57H103NO11.C56H101NO11.C53H95NO11.C52H93NO11/c1-6-11-15-19-22-28-35-50(34-27-18-14-9-4)45-65-53(59)37-29-23-24-30-38-54(60)66-47-52(49-69-57(62)68-46-51-36-33-41-58(10-5)44-51)48-67-55(61)39-40-56(63-42-31-25-20-16-12-7-2)64-43-32-26-21-17-13-8-3;1-6-11-15-19-23-29-41-63-55(64-42-30-24-20-16-12-7-2)38-37-54(60)66-47-51(48-68-56(61)67-45-50-34-31-40-57(10-5)44-50)46-65-53(59)36-28-22-21-27-35-52(58)62-43-39-49(32-25-17-13-8-3)33-26-18-14-9-4;1-6-11-15-18-22-27-38-59-51(60-39-28-23-19-16-12-7-2)36-35-50(56)63-44-47(45-65-53(58)64-42-46-31-30-37-54(10-5)41-46)43-62-49(55)34-26-21-20-24-29-40-61-52(57)48(32-14-9-4)33-25-17-13-8-3;1-6-11-14-17-20-25-32-47(9-4)64-50(56)34-27-22-21-26-33-48(54)60-42-46(44-63-52(57)62-41-45-31-30-37-53(10-5)40-45)43-61-49(55)35-36-51(58-38-28-23-18-15-12-7-2)59-39-29-24-19-16-13-8-3/h12-13,16-17,50-52,56H,6-11,14-15,18-49H2,1-5H3;11-12,15-16,49-51,55H,6-10,13-14,17-48H2,1-5H3;11-12,15-16,46-48,51H,6-10,13-14,17-45H2,1-5H3;12-13,15-16,45-47,51H,6-11,14,17-44H2,1-5H3/b16-12-,17-13-;2*15-11-,16-12-;15-12-,16-13-
InChIKeyYTQSBQACPZTDOS-MNRMZDKTSA-N
MW3773.52 g/mol
LogP53.07
Rot. Bonds178

About [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate

[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate (PubChem CID 167703624) has the molecular formula C218H392N4O44 and a molecular weight of 3773.52 g/mol. Its IUPAC name is [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate.

Molecular Properties

Compound Name[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate
PubChem CID167703624
Molecular FormulaC218H392N4O44
Molecular Weight3773.52 g/mol
Exact Mass3770.86
IUPAC Name[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC(CCCCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCCOC(=O)C(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
InChIInChI=1S/C57H103NO11.C56H101NO11.C53H95NO11.C52H93NO11/c1-6-11-15-19-22-28-35-50(34-27-18-14-9-4)45-65-53(59)37-29-23-24-30-38-54(60)66-47-52(49-69-57(62)68-46-51-36-33-41-58(10-5)44-51)48-67-55(61)39-40-56(63-42-31-25-20-16-12-7-2)64-43-32-26-21-17-13-8-3;1-6-11-15-19-23-29-41-63-55(64-42-30-24-20-16-12-7-2)38-37-54(60)66-47-51(48-68-56(61)67-45-50-34-31-40-57(10-5)44-50)46-65-53(59)36-28-22-21-27-35-52(58)62-43-39-49(32-25-17-13-8-3)33-26-18-14-9-4;1-6-11-15-18-22-27-38-59-51(60-39-28-23-19-16-12-7-2)36-35-50(56)63-44-47(45-65-53(58)64-42-46-31-30-37-54(10-5)41-46)43-62-49(55)34-26-21-20-24-29-40-61-52(57)48(32-14-9-4)33-25-17-13-8-3;1-6-11-14-17-20-25-32-47(9-4)64-50(56)34-27-22-21-26-33-48(54)60-42-46(44-63-52(57)62-41-45-31-30-37-53(10-5)40-45)43-61-49(55)35-36-51(58-38-28-23-18-15-12-7-2)59-39-29-24-19-16-13-8-3/h12-13,16-17,50-52,56H,6-11,14-15,18-49H2,1-5H3;11-12,15-16,49-51,55H,6-10,13-14,17-48H2,1-5H3;11-12,15-16,46-48,51H,6-10,13-14,17-45H2,1-5H3;12-13,15-16,45-47,51H,6-11,14,17-44H2,1-5H3/b16-12-,17-13-;2*15-11-,16-12-;15-12-,16-13-
InChIKeyYTQSBQACPZTDOS-MNRMZDKTSA-N
XLogP53.07
TPSA544.52 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds178
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003773.52
LogP ≤ 553.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate with MolForge

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Related Compounds

7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) hexanedioate;6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) hexanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6-O-undecan-3-yl hexanedioate
CID 167583684
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-butylnonyl) heptanedioate
CID 167540655
1-O-(3-butylnonyl) 7-O-[2-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]-3-[4-oct-5-enoxy-4-[(Z)-oct-5-enoxy]butanoyl]oxypropyl] heptanedioate
CID 164591281
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
CID 164591182
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 164591268
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-oct-3-enyl] hexanedioate
CID 164591251
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] hexanedioate;ethane
CID 164591221
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 164591220
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate
CID 164591236
8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-dec-4-enyl] octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(E)-non-2-enyl] octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-non-2-ynyl octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-oct-3-ynyl octanedioate
CID 167666938
[2-[6,6-bis[(E)-non-2-enoxy]hexanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 6,6-bis[(E)-non-2-enoxy]hexanoate
CID 164591259
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[(1-ethylpiperidin-3-yl)methoxycarbonyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591334

Frequently Asked Questions

What is the IUPAC name of [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate?
The IUPAC name of [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate (CID 167703624) is [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate.
What is the SMILES notation for [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate?
The canonical SMILES for [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OC(CC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCC(CCCCCC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC(=O)OCCC(CCCCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCCOC(=O)C(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.
What is the InChIKey of [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate?
The InChIKey is YTQSBQACPZTDOS-MNRMZDKTSA-N. The full InChI is InChI=1S/C57H103NO11.C56H101NO11.C53H95NO11.C52H93NO11/c1-6-11-15-19-22-28-35-50(34-27-18-14-9-4)45-65-53(59)37-29-23-24-30-38-54(60)66-47-52(49-69-57(62)68-46-51-36-33-41-58(10-5)44-51)48-67-55(61)39-40-56(63-42-31-25-20-16-12-7-2)64-43-32-26-21-17-13-8-3;1-6-11-15-19-23-29-41-63-55(64-42-30-24-20-16-12-7-2)38-37-54(60)66-47-51(48-68-56(61)67-45-50-34-31-40-57(10-5)44-50)46-65-53(59)36-28-22-21-27-35-52(58)62-43-39-49(32-25-17-13-8-3)33-26-18-14-9-4;1-6-11-15-18-22-27-38-59-51(60-39-28-23-19-16-12-7-2)36-35-50(56)63-44-47(45-65-53(58)64-42-46-31-30-37-54(10-5)41-46)43-62-49(55)34-26-21-20-24-29-40-61-52(57)48(32-14-9-4)33-25-17-13-8-3;1-6-11-14-17-20-25-32-47(9-4)64-50(56)34-27-22-21-26-33-48(54)60-42-46(44-63-52(57)62-41-45-31-30-37-53(10-5)40-45)43-61-49(55)35-36-51(58-38-28-23-18-15-12-7-2)59-39-29-24-19-16-13-8-3/h12-13,16-17,50-52,56H,6-11,14-15,18-49H2,1-5H3;11-12,15-16,49-51,55H,6-10,13-14,17-48H2,1-5H3;11-12,15-16,46-48,51H,6-10,13-14,17-45H2,1-5H3;12-13,15-16,45-47,51H,6-11,14,17-44H2,1-5H3/b16-12-,17-13-;2*15-11-,16-12-;15-12-,16-13-.
What are the key properties of [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate?
[8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate has a molecular weight of 3773.52 g/mol, XLogP of 53.07, 178 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propoxy]-8-oxooctyl] 2-butyloctanoate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-hexyldecyl) octanedioate;8-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(3-hexylnonyl) octanedioate;1-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 8-O-undecan-3-yl octanedioate is sourced from PubChem (CID 167703624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).