[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate

C55H104O6 — CID 11366450

IUPAC[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-
InChIKeyQXPXMOHHFYONAC-SGEDCAFJSA-N
MW861.43 g/mol
LogP17.76
Rot. Bonds50

About [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate

[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 11366450) has the molecular formula C55H104O6 and a molecular weight of 861.43 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
PubChem CID11366450
Molecular FormulaC55H104O6
Molecular Weight861.43 g/mol
Exact Mass860.78
IUPAC Name[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-
InChIKeyQXPXMOHHFYONAC-SGEDCAFJSA-N
XLogP17.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds50
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.43
LogP ≤ 517.76
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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Frequently Asked Questions

What is the IUPAC name of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The IUPAC name of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (CID 11366450) is [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The canonical SMILES for [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The InChIKey is QXPXMOHHFYONAC-SGEDCAFJSA-N. The full InChI is InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h26,28,52H,4-25,27,29-51H2,1-3H3/b28-26-.
What are the key properties of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 861.43 g/mol, XLogP of 17.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 11366450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).