[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate

C64H122O6 — CID 138237039

IUPAC[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h30,35,61H,4-29,31-34,36-60H2,1-3H3/b35-30-
InChIKeyPMNMMIBVOFZOLF-GXVXDJONSA-N
MW987.67 g/mol
LogP21.28
Rot. Bonds59

About [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate

[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate (PubChem CID 138237039) has the molecular formula C64H122O6 and a molecular weight of 987.67 g/mol. Its IUPAC name is [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate.

Molecular Properties

Compound Name[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate
PubChem CID138237039
Molecular FormulaC64H122O6
Molecular Weight987.67 g/mol
Exact Mass986.92
IUPAC Name[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate
SMILESCCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C64H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h30,35,61H,4-29,31-34,36-60H2,1-3H3/b35-30-
InChIKeyPMNMMIBVOFZOLF-GXVXDJONSA-N
XLogP21.28
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds59
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.67
LogP ≤ 521.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(Z)-octadec-11-enoyl]oxy-3-tetradecanoyloxypropyl] (Z)-docos-11-enoate
CID 138169888
2,3-bis[[(Z)-heptadec-9-enoyl]oxy]propyl icosanoate
CID 165301718
[3-[(Z)-hexadec-9-enoyl]oxy-2-octadecanoyloxypropyl] (Z)-triacont-19-enoate
CID 165326944
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl octatriacontanoate
CID 165246594
[2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropyl] octacosanoate
CID 165241185
[(2S)-2-henicosanoyloxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] henicosanoate
CID 56936765
[(2S)-3-hexadec-9-enoyloxy-2-octadecanoyloxypropyl] octadecanoate
CID 162822236
2,3-bis[[(Z)-hexadec-9-enoyl]oxy]propyl (Z)-nonadec-9-enoate
CID 165283427
[2-[(Z)-hexacos-15-enoyl]oxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] nonacosanoate
CID 165265795
[(2S)-1-[(Z)-docos-13-enoyl]oxy-3-hexadecanoyloxypropan-2-yl] tetracosanoate
CID 131755096
[2-nonadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] nonacosanoate
CID 165212930
[2-[(Z)-heptadec-7-enoyl]oxy-3-hexadecanoyloxypropyl] (Z)-icos-11-enoate
CID 138246700

Frequently Asked Questions

What is the IUPAC name of [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate?
The IUPAC name of [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate (CID 138237039) is [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate.
What is the SMILES notation for [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate?
The canonical SMILES for [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate is CCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate?
The InChIKey is PMNMMIBVOFZOLF-GXVXDJONSA-N. The full InChI is InChI=1S/C64H122O6/c1-4-7-10-13-16-19-22-25-28-31-32-34-36-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-35-30-27-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-37-33-29-26-23-20-17-14-11-8-5-2/h30,35,61H,4-29,31-34,36-60H2,1-3H3/b35-30-.
What are the key properties of [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate?
[2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate has a molecular weight of 987.67 g/mol, XLogP of 21.28, 59 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-icosanoyloxy-3-[(Z)-nonadec-9-enoyl]oxypropyl] docosanoate is sourced from PubChem (CID 138237039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).