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

C209H374N4O44 — CID 167583684

IUPAC7-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
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OC(CC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
InChIInChI=1S/C55H99NO11.C53H95NO11.C51H91NO11.C50H89NO11/c1-6-11-15-19-22-26-33-48(32-25-18-14-9-4)43-63-51(57)35-27-28-36-52(58)64-45-50(47-67-55(60)66-44-49-34-31-39-56(10-5)42-49)46-65-53(59)37-38-54(61-40-29-23-20-16-12-7-2)62-41-30-24-21-17-13-8-3;1-6-11-15-18-20-26-38-60-52(61-39-27-21-19-16-12-7-2)35-34-51(57)63-44-48(45-65-53(58)64-42-47-31-28-37-54(10-5)41-47)43-62-50(56)33-25-22-24-32-49(55)59-40-36-46(29-14-9-4)30-23-17-13-8-3;1-6-11-15-18-20-25-36-57-50(58-37-26-21-19-16-12-7-2)34-33-49(55)61-42-46(43-63-51(56)62-40-45-30-27-35-52(10-5)38-45)41-60-48(54)32-24-23-31-47(53)59-39-44(28-14-9-4)29-22-17-13-8-3;1-6-11-14-17-20-23-30-45(9-4)62-48(54)32-25-24-31-46(52)58-40-44(42-61-50(55)60-39-43-29-28-35-51(10-5)38-43)41-59-47(53)33-34-49(56-36-26-21-18-15-12-7-2)57-37-27-22-19-16-13-8-3/h12-13,16-17,48-50,54H,6-11,14-15,18-47H2,1-5H3;11-12,15-16,46-48,52H,6-10,13-14,17-45H2,1-5H3;11-12,15-16,44-46,50H,6-10,13-14,17-43H2,1-5H3;12-13,15-16,43-45,49H,6-11,14,17-42H2,1-5H3/b16-12-,17-13-;2*15-11-,16-12-;15-12-,16-13-
InChIKeyHMXMMMFHLPXNIG-MNRMZDKTSA-N
MW3647.27 g/mol
LogP49.56
Rot. Bonds169

About 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

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 (PubChem CID 167583684) has the molecular formula C209H374N4O44 and a molecular weight of 3647.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID167583684
Molecular FormulaC209H374N4O44
Molecular Weight3647.27 g/mol
Exact Mass3644.72
IUPAC Name7-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
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OC(CC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC
InChIInChI=1S/C55H99NO11.C53H95NO11.C51H91NO11.C50H89NO11/c1-6-11-15-19-22-26-33-48(32-25-18-14-9-4)43-63-51(57)35-27-28-36-52(58)64-45-50(47-67-55(60)66-44-49-34-31-39-56(10-5)42-49)46-65-53(59)37-38-54(61-40-29-23-20-16-12-7-2)62-41-30-24-21-17-13-8-3;1-6-11-15-18-20-26-38-60-52(61-39-27-21-19-16-12-7-2)35-34-51(57)63-44-48(45-65-53(58)64-42-47-31-28-37-54(10-5)41-47)43-62-50(56)33-25-22-24-32-49(55)59-40-36-46(29-14-9-4)30-23-17-13-8-3;1-6-11-15-18-20-25-36-57-50(58-37-26-21-19-16-12-7-2)34-33-49(55)61-42-46(43-63-51(56)62-40-45-30-27-35-52(10-5)38-45)41-60-48(54)32-24-23-31-47(53)59-39-44(28-14-9-4)29-22-17-13-8-3;1-6-11-14-17-20-23-30-45(9-4)62-48(54)32-25-24-31-46(52)58-40-44(42-61-50(55)60-39-43-29-28-35-51(10-5)38-43)41-59-47(53)33-34-49(56-36-26-21-18-15-12-7-2)57-37-27-22-19-16-13-8-3/h12-13,16-17,48-50,54H,6-11,14-15,18-47H2,1-5H3;11-12,15-16,46-48,52H,6-10,13-14,17-45H2,1-5H3;11-12,15-16,44-46,50H,6-10,13-14,17-43H2,1-5H3;12-13,15-16,43-45,49H,6-11,14,17-42H2,1-5H3/b16-12-,17-13-;2*15-11-,16-12-;15-12-,16-13-
InChIKeyHMXMMMFHLPXNIG-MNRMZDKTSA-N
XLogP49.56
TPSA544.52 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds169
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003647.27
LogP ≤ 549.56
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 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 with MolForge

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Launch Full Analysis

Related Compounds

[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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OC(CC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCC(=O)OCCC(CCCC)CCCCCC)COC(=O)OCC1CCCN(CC)C1)OCCCC/C=C\CC.
What is the InChIKey of 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?
The InChIKey is HMXMMMFHLPXNIG-MNRMZDKTSA-N. The full InChI is InChI=1S/C55H99NO11.C53H95NO11.C51H91NO11.C50H89NO11/c1-6-11-15-19-22-26-33-48(32-25-18-14-9-4)43-63-51(57)35-27-28-36-52(58)64-45-50(47-67-55(60)66-44-49-34-31-39-56(10-5)42-49)46-65-53(59)37-38-54(61-40-29-23-20-16-12-7-2)62-41-30-24-21-17-13-8-3;1-6-11-15-18-20-26-38-60-52(61-39-27-21-19-16-12-7-2)35-34-51(57)63-44-48(45-65-53(58)64-42-47-31-28-37-54(10-5)41-47)43-62-50(56)33-25-22-24-32-49(55)59-40-36-46(29-14-9-4)30-23-17-13-8-3;1-6-11-15-18-20-25-36-57-50(58-37-26-21-19-16-12-7-2)34-33-49(55)61-42-46(43-63-51(56)62-40-45-30-27-35-52(10-5)38-45)41-60-48(54)32-24-23-31-47(53)59-39-44(28-14-9-4)29-22-17-13-8-3;1-6-11-14-17-20-23-30-45(9-4)62-48(54)32-25-24-31-46(52)58-40-44(42-61-50(55)60-39-43-29-28-35-51(10-5)38-43)41-59-47(53)33-34-49(56-36-26-21-18-15-12-7-2)57-37-27-22-19-16-13-8-3/h12-13,16-17,48-50,54H,6-11,14-15,18-47H2,1-5H3;11-12,15-16,46-48,52H,6-10,13-14,17-45H2,1-5H3;11-12,15-16,44-46,50H,6-10,13-14,17-43H2,1-5H3;12-13,15-16,43-45,49H,6-11,14,17-42H2,1-5H3/b16-12-,17-13-;2*15-11-,16-12-;15-12-,16-13-.
What are the key properties of 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?
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 has a molecular weight of 3647.27 g/mol, XLogP of 49.56, 169 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167583684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).