2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

C57H98O6 — CID 5322095

IUPAC2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C57H98O6/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/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyHBOQXIRUPVQLKX-BBWANDEASA-N
MW879.40 g/mol
LogP17.43
Rot. Bonds47

About 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate

2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5322095) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5322095
Molecular FormulaC57H98O6
Molecular Weight879.40 g/mol
Exact Mass878.74
IUPAC Name2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C57H98O6/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/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
InChIKeyHBOQXIRUPVQLKX-BBWANDEASA-N
XLogP17.43
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds47
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.40
LogP ≤ 517.43
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 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate (CID 5322095) is 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is HBOQXIRUPVQLKX-BBWANDEASA-N. The full InChI is InChI=1S/C57H98O6/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/h16-21,25-30,54H,4-15,22-24,31-53H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-.
What are the key properties of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate?
2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5322095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).