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

C57H108O6 — CID 13183956

IUPAC[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27-
InChIKeyRBLADLVPSYELCA-IKPAITLHSA-N
MW889.48 g/mol
LogP18.55
Rot. Bonds52

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

[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 13183956) has the molecular formula C57H108O6 and a molecular weight of 889.48 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

Compound Name[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
PubChem CID13183956
Molecular FormulaC57H108O6
Molecular Weight889.48 g/mol
Exact Mass888.81
IUPAC Name[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27-
InChIKeyRBLADLVPSYELCA-IKPAITLHSA-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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Frequently Asked Questions

What is the IUPAC name of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The IUPAC name of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate (CID 13183956) is [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate.
What is the SMILES notation for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The canonical SMILES for [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
The InChIKey is RBLADLVPSYELCA-IKPAITLHSA-N. The full InChI is InChI=1S/C57H108O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h27,30,54H,4-26,28-29,31-53H2,1-3H3/b30-27-.
What are the key properties of [3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate?
[3-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate 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-octadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 13183956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).