[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

C46H86N2O4 — CID 176968823

IUPAC[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)CN1CCN(CC)CC1
InChIInChI=1S/C46H86N2O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(49)51-42-44(41-48-39-37-47(6-3)38-40-48)43-52-46(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,44H,4-18,23-43H2,1-3H3/b21-19-,22-20-
InChIKeyDSZSZEAIKIGIIE-WRBBJXAJSA-N
MW731.20 g/mol
LogP12.40
Rot. Bonds37

About [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate

[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 176968823) has the molecular formula C46H86N2O4 and a molecular weight of 731.20 g/mol. Its IUPAC name is [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID176968823
Molecular FormulaC46H86N2O4
Molecular Weight731.20 g/mol
Exact Mass730.66
IUPAC Name[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)CN1CCN(CC)CC1
InChIInChI=1S/C46H86N2O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(49)51-42-44(41-48-39-37-47(6-3)38-40-48)43-52-46(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,44H,4-18,23-43H2,1-3H3/b21-19-,22-20-
InChIKeyDSZSZEAIKIGIIE-WRBBJXAJSA-N
XLogP12.40
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.20
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate with MolForge

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Related Compounds

[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170918323
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
[2-hydroxy-3-[4,8,11-tris[3-[(Z)-dodec-8-enoyl]oxy-2-hydroxypropyl]-1,4,8,11-tetrazacyclotetradec-1-yl]propyl] (Z)-dodec-8-enoate
CID 171755758
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
bis(2-propylheptyl) (E)-octadec-9-enedioate
CID 138606759
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 176968823) is [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)CN1CCN(CC)CC1.
What is the InChIKey of [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is DSZSZEAIKIGIIE-WRBBJXAJSA-N. The full InChI is InChI=1S/C46H86N2O4/c1-4-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-45(49)51-42-44(41-48-39-37-47(6-3)38-40-48)43-52-46(50)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-5-2/h19-22,44H,4-18,23-43H2,1-3H3/b21-19-,22-20-.
What are the key properties of [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 731.20 g/mol, XLogP of 12.40, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethylpiperazin-1-yl)methyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 176968823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).