[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate

C54H100O6 — CID 134735652

IUPAC[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC
InChIInChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
InChIKeyHLOSJHYMSBYQBB-KKBFQYJISA-N
MW845.39 g/mol
LogP17.15
Rot. Bonds48

About [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate

[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate (PubChem CID 134735652) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate.

Molecular Properties

Compound Name[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
PubChem CID134735652
Molecular FormulaC54H100O6
Molecular Weight845.39 g/mol
Exact Mass844.75
IUPAC Name[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate
SMILESCCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC
InChIInChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-
InChIKeyHLOSJHYMSBYQBB-KKBFQYJISA-N
XLogP17.15
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.39
LogP ≤ 517.15
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

2,3-di(dodecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134730856
2,3-di(octadec-4-enoyloxy)propyl octadecanoate
CID 132993235
2,3-bis[[(Z)-octadec-4-enoyl]oxy]propyl octadecanoate
CID 134735326
2,3-di(hexadecanoyloxy)propyl (Z)-octadec-4-enoate
CID 134725635
(2-hexadecanoyloxy-3-pentadecanoyloxypropyl) octadec-4-enoate
CID 132993245
[(2S)-3-[(Z)-icos-11-enoyl]oxy-2-pentadecanoyloxypropyl] tetracosanoate
CID 131757878
[3-hexadecanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 138227544
2,3-bis[[(Z)-heptadec-7-enoyl]oxy]propyl octadecanoate
CID 138178350
[2-[(Z)-hexacos-15-enoyl]oxy-3-hexadecanoyloxypropyl] heptacosanoate
CID 165306239
[2-[(Z)-nonadec-9-enoyl]oxy-3-tridecanoyloxypropyl] docosanoate
CID 138271352
[(2R)-2,3-di(nonadecanoyloxy)propyl] (E)-icos-11-enoate
CID 134726746
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131759438

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate?
The IUPAC name of [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate (CID 134735652) is [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate.
What is the SMILES notation for [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate?
The canonical SMILES for [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate is CCCCCCCCCCCCC/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CC/C=C\CCCCCCCCCCCCC.
What is the InChIKey of [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate?
The InChIKey is HLOSJHYMSBYQBB-KKBFQYJISA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53(56)59-50-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)60-54(57)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h38-39,41-42,51H,4-37,40,43-50H2,1-3H3/b41-38-,42-39-.
What are the key properties of [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate?
[2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-octadec-4-enoyl]oxy-3-pentadecanoyloxypropyl] (Z)-octadec-4-enoate is sourced from PubChem (CID 134735652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).