(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate

C57H108O6 — CID 138232475

IUPAC(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H108O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h27-28,54H,4-26,29-53H2,1-3H3/b28-27-
InChIKeyOYMDTYIELITDKZ-DQSJHHFOSA-N
MW889.48 g/mol
LogP18.55
Rot. Bonds52

About (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate

(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate (PubChem CID 138232475) has the molecular formula C57H108O6 and a molecular weight of 889.48 g/mol. Its IUPAC name is (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate.

Molecular Properties

Compound Name(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate
PubChem CID138232475
Molecular FormulaC57H108O6
Molecular Weight889.48 g/mol
Exact Mass888.81
IUPAC Name(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H108O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h27-28,54H,4-26,29-53H2,1-3H3/b28-27-
InChIKeyOYMDTYIELITDKZ-DQSJHHFOSA-N
XLogP18.55
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.48
LogP ≤ 518.55
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 (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate?
The IUPAC name of (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate (CID 138232475) is (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate.
What is the SMILES notation for (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate?
The canonical SMILES for (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate is CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate?
The InChIKey is OYMDTYIELITDKZ-DQSJHHFOSA-N. The full InChI is InChI=1S/C57H108O6/c1-4-7-10-13-16-19-21-23-25-27-28-30-31-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-34-32-29-26-24-22-20-17-14-11-8-5-2/h27-28,54H,4-26,29-53H2,1-3H3/b28-27-.
What are the key properties of (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate?
(3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate has a molecular weight of 889.48 g/mol, XLogP of 18.55, 52 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-2-icosanoyloxypropyl) (Z)-docos-11-enoate is sourced from PubChem (CID 138232475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).