[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate

C66H119NO9 — CID 170917033

IUPAC[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCN1CCOCC1
InChIInChI=1S/C66H119NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)73-58-66(61-76-65(71)52-53-67-54-56-72-57-55-67,59-74-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-75-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-61H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyXYXAXQFXSMBVSU-IUPFWZBJSA-N
MW1070.68 g/mol
LogP17.98
Rot. Bonds56

About [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate

[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate (PubChem CID 170917033) has the molecular formula C66H119NO9 and a molecular weight of 1070.68 g/mol. Its IUPAC name is [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
PubChem CID170917033
Molecular FormulaC66H119NO9
Molecular Weight1070.68 g/mol
Exact Mass1069.89
IUPAC Name[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCN1CCOCC1
InChIInChI=1S/C66H119NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)73-58-66(61-76-65(71)52-53-67-54-56-72-57-55-67,59-74-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-75-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-61H2,1-3H3/b28-25-,29-26-,30-27-
InChIKeyXYXAXQFXSMBVSU-IUPFWZBJSA-N
XLogP17.98
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds56
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001070.68
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
CID 172948371
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
2-morpholin-4-ylethyl octanoate
CID 23118480
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
[2-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoyloxymethyl]-2-(hydroxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 172948333
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54379802
(Z)-N-(2-morpholin-4-ylethyl)octadec-9-enamide
CID 169211001

Frequently Asked Questions

What is the IUPAC name of [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate?
The IUPAC name of [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate (CID 170917033) is [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate?
The canonical SMILES for [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCN1CCOCC1.
What is the InChIKey of [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate?
The InChIKey is XYXAXQFXSMBVSU-IUPFWZBJSA-N. The full InChI is InChI=1S/C66H119NO9/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-62(68)73-58-66(61-76-65(71)52-53-67-54-56-72-57-55-67,59-74-63(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)60-75-64(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h25-30H,4-24,31-61H2,1-3H3/b28-25-,29-26-,30-27-.
What are the key properties of [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate?
[2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate has a molecular weight of 1070.68 g/mol, XLogP of 17.98, 56 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate is sourced from PubChem (CID 170917033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).