1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate

C57H100O6 — CID 11007443

IUPAC1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H100O6/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/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-
InChIKeyUDQCIYKUZOQISE-GGDOOUPISA-N
MW881.42 g/mol
LogP17.65
Rot. Bonds48

About 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate

1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate (PubChem CID 11007443) has the molecular formula C57H100O6 and a molecular weight of 881.42 g/mol. Its IUPAC name is 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate
PubChem CID11007443
Molecular FormulaC57H100O6
Molecular Weight881.42 g/mol
Exact Mass880.75
IUPAC Name1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C57H100O6/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/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-
InChIKeyUDQCIYKUZOQISE-GGDOOUPISA-N
XLogP17.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds48
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.42
LogP ≤ 517.65
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 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate (CID 11007443) is 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate?
The InChIKey is UDQCIYKUZOQISE-GGDOOUPISA-N. The full InChI is InChI=1S/C57H100O6/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/h16-17,19-20,25-30,54H,4-15,18,21-24,31-53H2,1-3H3/b19-16-,20-17-,28-25-,29-26-,30-27-.
What are the key properties of 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate?
1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate has a molecular weight of 881.42 g/mol, XLogP of 17.65, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 11007443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).