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

C55H102O6 — CID 25240174

IUPAC[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
InChIKeyJFISYPWOVQNHLS-LBXGSASVSA-N
MW859.41 g/mol
LogP17.54
Rot. Bonds49

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

[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (PubChem CID 25240174) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.

Molecular Properties

Compound Name[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
PubChem CID25240174
Molecular FormulaC55H102O6
Molecular Weight859.41 g/mol
Exact Mass858.77
IUPAC Name[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-
InChIKeyJFISYPWOVQNHLS-LBXGSASVSA-N
XLogP17.54
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds49
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 517.54
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] (Z)-octadec-9-enoate?
The IUPAC name of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate (CID 25240174) is [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate.
What is the SMILES notation for [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The canonical SMILES for [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
The InChIKey is JFISYPWOVQNHLS-LBXGSASVSA-N. The full InChI is InChI=1S/C55H102O6/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/h25-28,52H,4-24,29-51H2,1-3H3/b27-25-,28-26-.
What are the key properties of [3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate?
[3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate has a molecular weight of 859.41 g/mol, XLogP of 17.54, 49 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] (Z)-octadec-9-enoate is sourced from PubChem (CID 25240174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).