[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate

C46H84N2O7 — CID 54379802

IUPAC[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCN1CCOCC1
InChIInChI=1S/C46H84N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)53-41-43(55-46(51)47-35-36-48-37-39-52-40-38-48)42-54-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51)
InChIKeyUZCRBPUAOYZQIM-UHFFFAOYSA-N
MW777.18 g/mol
LogP11.57
Rot. Bonds38

About [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate

[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate (PubChem CID 54379802) has the molecular formula C46H84N2O7 and a molecular weight of 777.18 g/mol. Its IUPAC name is [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
PubChem CID54379802
Molecular FormulaC46H84N2O7
Molecular Weight777.18 g/mol
Exact Mass776.63
IUPAC Name[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCN1CCOCC1
InChIInChI=1S/C46H84N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)53-41-43(55-46(51)47-35-36-48-37-39-52-40-38-48)42-54-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51)
InChIKeyUZCRBPUAOYZQIM-UHFFFAOYSA-N
XLogP11.57
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.18
LogP ≤ 511.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

[3-octadec-9-enoyloxy-2-(2-pyrrolidin-1-ylethylcarbamoyloxy)propyl] octadec-9-enoate
CID 54293768
[3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
[2-octadec-9-enoyloxy-3-(2-pyrrolidin-1-ylethylcarbamothioyloxy)propyl] octadec-9-enoate
CID 54204164
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192
[2-[(Z)-docos-13-enoyl]oxy-3-nonadecanoyloxypropyl] (Z)-tetracos-13-enoate
CID 165222699
[2-[(Z)-icos-11-enoyl]oxy-3-octadecanoyloxypropyl] dotriacontanoate
CID 165319228
[3-hexadecanoyloxy-2-[(Z)-hexadec-9-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 165210225
[(2R)-3-hexadecanoyloxy-2-nonadecanoyloxypropyl] (E)-icos-11-enoate
CID 134768430
[2-[(Z)-henicos-11-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] dotriacontanoate
CID 165268615
[2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] hexatriacontanoate
CID 165248785
(3-hexadec-9-enoyloxy-2-octadec-9-enoyloxypropyl) octadec-9-enoate
CID 85034386
(3-pentadecanoyloxy-2-tricosanoyloxypropyl) (Z)-tetratriacont-23-enoate
CID 165286631

Frequently Asked Questions

What is the IUPAC name of [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The IUPAC name of [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate (CID 54379802) is [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate.
What is the SMILES notation for [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The canonical SMILES for [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)NCCN1CCOCC1.
What is the InChIKey of [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
The InChIKey is UZCRBPUAOYZQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H84N2O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-44(49)53-41-43(55-46(51)47-35-36-48-37-39-52-40-38-48)42-54-45(50)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,43H,3-16,21-42H2,1-2H3,(H,47,51).
What are the key properties of [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate?
[2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate has a molecular weight of 777.18 g/mol, XLogP of 11.57, 38 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-morpholin-4-ylethylcarbamoyloxy)-3-octadec-9-enoyloxypropyl] octadec-9-enoate is sourced from PubChem (CID 54379802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).