2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C57H102N2O6S2 — CID 168955470

IUPAC2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCCC(=O)OCCC1CCN(CCSSCCN2CCC(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CC2)CC1)OCCCC/C=C\CC
InChIInChI=1S/C57H102N2O6S2/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-32-55(60)62-49-39-53-35-41-58(42-36-53)45-51-66-67-52-46-59-43-37-54(38-44-59)40-50-63-56(61)33-31-34-57(64-47-29-26-14-11-8-5-2)65-48-30-27-15-12-9-6-3/h8-9,11-12,16-17,19-20,53-54,57H,4-7,10,13-15,18,21-52H2,1-3H3/b11-8-,12-9-,17-16-,20-19-
InChIKeyUYEMSIPMNKPUPX-QBXBLZHRSA-N
MW975.58 g/mol
LogP15.27
Rot. Bonds45

About 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 168955470) has the molecular formula C57H102N2O6S2 and a molecular weight of 975.58 g/mol. Its IUPAC name is 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID168955470
Molecular FormulaC57H102N2O6S2
Molecular Weight975.58 g/mol
Exact Mass974.72
IUPAC Name2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCC/C=C\CCCCOC(CCCC(=O)OCCC1CCN(CCSSCCN2CCC(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CC2)CC1)OCCCC/C=C\CC
InChIInChI=1S/C57H102N2O6S2/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-32-55(60)62-49-39-53-35-41-58(42-36-53)45-51-66-67-52-46-59-43-37-54(38-44-59)40-50-63-56(61)33-31-34-57(64-47-29-26-14-11-8-5-2)65-48-30-27-15-12-9-6-3/h8-9,11-12,16-17,19-20,53-54,57H,4-7,10,13-15,18,21-52H2,1-3H3/b11-8-,12-9-,17-16-,20-19-
InChIKeyUYEMSIPMNKPUPX-QBXBLZHRSA-N
XLogP15.27
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds45
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.58
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 160731846
2-[4-[2-[4-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 170650314
2-[4-[2-[3-[bis(2-hydroxydecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 174190984
2-[4-[2-[4-[bis(2-hydroxydecyl)amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(2R,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]pentanoate
CID 174190986
2-[4-[2-[4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butyldisulfanyl]ethyl]piperazin-1-yl]ethyl 5-[bis[(9Z,12Z)-2-hydroxyoctadeca-9,12-dienyl]amino]pentanoate
CID 170650343
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
2-[4-[2-[3-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 166078295
2-[4-[2-[3-[bis(2-hydroxydodecyl)amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis[(9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]butanoate
CID 166078541
2-[4-[2-[3-[bis[(2S,9Z,12Z,15Z)-2-hydroxyoctadeca-9,12,15-trienyl]amino]propyldisulfanyl]ethyl]piperazin-1-yl]ethyl 4-[bis(2-hydroxydodecyl)amino]butanoate
CID 174190933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 168955470) is 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\CCCCOC(CCCC(=O)OCCC1CCN(CCSSCCN2CCC(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CC2)CC1)OCCCC/C=C\CC.
What is the InChIKey of 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is UYEMSIPMNKPUPX-QBXBLZHRSA-N. The full InChI is InChI=1S/C57H102N2O6S2/c1-4-7-10-13-16-17-18-19-20-21-22-23-24-25-28-32-55(60)62-49-39-53-35-41-58(42-36-53)45-51-66-67-52-46-59-43-37-54(38-44-59)40-50-63-56(61)33-31-34-57(64-47-29-26-14-11-8-5-2)65-48-30-27-15-12-9-6-3/h8-9,11-12,16-17,19-20,53-54,57H,4-7,10,13-15,18,21-52H2,1-3H3/b11-8-,12-9-,17-16-,20-19-.
What are the key properties of 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate?
2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 975.58 g/mol, XLogP of 15.27, 45 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[2-[4-[2-[5,5-bis[(Z)-oct-5-enoxy]pentanoyloxy]ethyl]piperidin-1-yl]ethyldisulfanyl]ethyl]piperidin-4-yl]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 168955470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).