[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate

C56H99NO9 — CID 172948371

IUPAC[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCN1CCOCC1
InChIInChI=1S/C56H99NO9/c1-4-7-10-13-16-19-22-25-28-31-34-39-52(58)63-48-56(51-66-55(61)42-37-38-43-57-44-46-62-47-45-57,49-64-53(59)40-35-32-29-26-23-20-17-14-11-8-5-2)50-65-54(60)41-36-33-30-27-24-21-18-15-12-9-6-3/h13-18H,4-12,19-51H2,1-3H3/b16-13-,17-14-,18-15-
InChIKeyHVLWTGZGGFXSHO-WLFVLELZSA-N
MW930.41 g/mol
LogP14.08
Rot. Bonds46

About [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate

[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate (PubChem CID 172948371) has the molecular formula C56H99NO9 and a molecular weight of 930.41 g/mol. Its IUPAC name is [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate.

Molecular Properties

Compound Name[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
PubChem CID172948371
Molecular FormulaC56H99NO9
Molecular Weight930.41 g/mol
Exact Mass929.73
IUPAC Name[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
SMILESCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCN1CCOCC1
InChIInChI=1S/C56H99NO9/c1-4-7-10-13-16-19-22-25-28-31-34-39-52(58)63-48-56(51-66-55(61)42-37-38-43-57-44-46-62-47-45-57,49-64-53(59)40-35-32-29-26-23-20-17-14-11-8-5-2)50-65-54(60)41-36-33-30-27-24-21-18-15-12-9-6-3/h13-18H,4-12,19-51H2,1-3H3/b16-13-,17-14-,18-15-
InChIKeyHVLWTGZGGFXSHO-WLFVLELZSA-N
XLogP14.08
TPSA117.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.41
LogP ≤ 514.08
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-(3-morpholin-4-ylpropanoyloxymethyl)-3-[(Z)-octadec-9-enoyl]oxy-2-[[(Z)-octadec-9-enoyl]oxymethyl]propyl] (Z)-octadec-9-enoate
CID 170917033
[2,2-bis[[(Z)-octadec-9-enoyl]oxymethyl]-3-(3-pyrrolidin-1-ylpropanoyloxy)propyl] (Z)-octadec-9-enoate
CID 172639517
[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
ethyl 7-morpholin-4-ylheptanoate
CID 56691255
[2-[[(Z)-octadec-9-enoyl]oxymethyl]-2-[[(E)-octadec-9-enoyl]oxymethyl]butyl] (Z)-octadec-9-enoate
CID 99650761
ethyl 7-morpholin-4-ylheptanoate;hydrochloride
CID 71385589
[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
[2,2-bis(hydroxymethyl)-3-[(E)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 124629288
[2-(hydroxymethyl)-3-[(Z)-octadec-6-enoyl]oxy-2-[[(Z)-octadec-6-enoyl]oxymethyl]propyl] (Z)-octadec-6-enoate
CID 144792347
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] docos-13-enoate
CID 91201437
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 54379802
trimethyl-[3-[(Z)-tetradec-9-enoyl]oxy-2,2-bis[[(Z)-tetradec-9-enoyl]oxymethyl]propyl]azanium
CID 134205304

Frequently Asked Questions

What is the IUPAC name of [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The IUPAC name of [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate (CID 172948371) is [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate.
What is the SMILES notation for [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The canonical SMILES for [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCN1CCOCC1.
What is the InChIKey of [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The InChIKey is HVLWTGZGGFXSHO-WLFVLELZSA-N. The full InChI is InChI=1S/C56H99NO9/c1-4-7-10-13-16-19-22-25-28-31-34-39-52(58)63-48-56(51-66-55(61)42-37-38-43-57-44-46-62-47-45-57,49-64-53(59)40-35-32-29-26-23-20-17-14-11-8-5-2)50-65-54(60)41-36-33-30-27-24-21-18-15-12-9-6-3/h13-18H,4-12,19-51H2,1-3H3/b16-13-,17-14-,18-15-.
What are the key properties of [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
[2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate has a molecular weight of 930.41 g/mol, XLogP of 14.08, 46 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-morpholin-4-ylpentanoyloxymethyl)-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 172948371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).