[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

C152H267N3O27 — CID 158007347

IUPAC[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCC1CCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCC1CCCN1C)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCCN(CCC)CCC)OCCCC/C=C\CC
InChIInChI=1S/C52H93NO9.2C50H87NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-49(54)60-45-48(47-62-52(56)59-44-35-41-53(39-9-4)40-10-5)46-61-50(55)37-38-51(57-42-33-30-18-15-12-7-2)58-43-34-31-19-16-13-8-3;1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-34-47(52)58-42-45(44-60-50(54)57-41-37-46-33-32-38-51(46)4)43-59-48(53)35-36-49(55-39-30-27-15-12-9-6-2)56-40-31-28-16-13-10-7-3;1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-33-47(52)57-42-46(44-60-50(54)59-41-45-36-37-51(8-4)40-45)43-58-48(53)34-35-49(55-38-31-28-16-13-10-6-2)56-39-32-29-17-14-11-7-3/h12-13,15-16,20-21,23-24,48,51H,6-11,14,17-19,22,25-47H2,1-5H3;9-10,12-13,17-18,20-21,45-46,49H,5-8,11,14-16,19,22-44H2,1-4H3;10-11,13-14,18-19,21-22,45-46,49H,5-9,12,15-17,20,23-44H2,1-4H3/b15-12-,16-13-,21-20-,24-23-;12-9-,13-10-,18-17-,21-20-;13-10-,14-11-,19-18-,22-21-
InChIKeyFELNEOHRJJLMOP-OADPXEFYSA-N
MW2568.80 g/mol
LogP38.54
Rot. Bonds125

About [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 158007347) has the molecular formula C152H267N3O27 and a molecular weight of 2568.80 g/mol. Its IUPAC name is [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID158007347
Molecular FormulaC152H267N3O27
Molecular Weight2568.80 g/mol
Exact Mass2566.96
IUPAC Name[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCC1CCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCC1CCCN1C)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCCN(CCC)CCC)OCCCC/C=C\CC
InChIInChI=1S/C52H93NO9.2C50H87NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-49(54)60-45-48(47-62-52(56)59-44-35-41-53(39-9-4)40-10-5)46-61-50(55)37-38-51(57-42-33-30-18-15-12-7-2)58-43-34-31-19-16-13-8-3;1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-34-47(52)58-42-45(44-60-50(54)57-41-37-46-33-32-38-51(46)4)43-59-48(53)35-36-49(55-39-30-27-15-12-9-6-2)56-40-31-28-16-13-10-7-3;1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-33-47(52)57-42-46(44-60-50(54)59-41-45-36-37-51(8-4)40-45)43-58-48(53)34-35-49(55-38-31-28-16-13-10-6-2)56-39-32-29-17-14-11-7-3/h12-13,15-16,20-21,23-24,48,51H,6-11,14,17-19,22,25-47H2,1-5H3;9-10,12-13,17-18,20-21,45-46,49H,5-8,11,14-16,19,22-44H2,1-4H3;10-11,13-14,18-19,21-22,45-46,49H,5-9,12,15-17,20,23-44H2,1-4H3/b15-12-,16-13-,21-20-,24-23-;12-9-,13-10-,18-17-,21-20-;13-10-,14-11-,19-18-,22-21-
InChIKeyFELNEOHRJJLMOP-OADPXEFYSA-N
XLogP38.54
TPSA329.49 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds125
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002568.80
LogP ≤ 538.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

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 [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

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
CID 164591170
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
[2-[4,4-bis[(Z)-dec-4-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 4,4-bis[(Z)-dec-4-enoxy]butanoate;[2-[4,4-bis[(E)-non-2-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 4,4-bis[(E)-non-2-enoxy]butanoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(diethylamino)propoxycarbonyloxy]propyl] 4,4-bis[(Z)-oct-5-enoxy]butanoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 167707517
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
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
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-oct-3-ynyl octanedioate
CID 164591220
[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
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339

Frequently Asked Questions

What is the IUPAC name of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 158007347) is [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCC1CCN(CC)C1)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCC1CCCN1C)OCCCC/C=C\CC.CC/C=C\CCCCOC(CCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)OCCCN(CCC)CCC)OCCCC/C=C\CC.
What is the InChIKey of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is FELNEOHRJJLMOP-OADPXEFYSA-N. The full InChI is InChI=1S/C52H93NO9.2C50H87NO9/c1-6-11-14-17-20-21-22-23-24-25-26-27-28-29-32-36-49(54)60-45-48(47-62-52(56)59-44-35-41-53(39-9-4)40-10-5)46-61-50(55)37-38-51(57-42-33-30-18-15-12-7-2)58-43-34-31-19-16-13-8-3;1-5-8-11-14-17-18-19-20-21-22-23-24-25-26-29-34-47(52)58-42-45(44-60-50(54)57-41-37-46-33-32-38-51(46)4)43-59-48(53)35-36-49(55-39-30-27-15-12-9-6-2)56-40-31-28-16-13-10-7-3;1-5-9-12-15-18-19-20-21-22-23-24-25-26-27-30-33-47(52)57-42-46(44-60-50(54)59-41-45-36-37-51(8-4)40-45)43-58-48(53)34-35-49(55-38-31-28-16-13-10-6-2)56-39-32-29-17-14-11-7-3/h12-13,15-16,20-21,23-24,48,51H,6-11,14,17-19,22,25-47H2,1-5H3;9-10,12-13,17-18,20-21,45-46,49H,5-8,11,14-16,19,22-44H2,1-4H3;10-11,13-14,18-19,21-22,45-46,49H,5-9,12,15-17,20,23-44H2,1-4H3/b15-12-,16-13-,21-20-,24-23-;12-9-,13-10-,18-17-,21-20-;13-10-,14-11-,19-18-,22-21-.
What are the key properties of [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 2568.80 g/mol, XLogP of 38.54, 125 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[3-(dipropylamino)propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpyrrolidin-3-yl)methoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate;[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[2-(1-methylpyrrolidin-2-yl)ethoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 158007347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).