2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol

C61H115NO8 — CID 133065513

IUPAC2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.OCCNCCO
InChIInChI=1S/C57H104O6.C4H11NO2/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;6-3-1-5-2-4-7/h25-30,54H,4-24,31-53H2,1-3H3;5-7H,1-4H2/b28-25-,29-26-,30-27-;
InChIKeyLMAQAIKIUAJZKG-PXDFOQPKSA-N
MW990.59 g/mol
LogP16.66
Rot. Bonds54

About 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol

2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol (PubChem CID 133065513) has the molecular formula C61H115NO8 and a molecular weight of 990.59 g/mol. Its IUPAC name is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol.

Molecular Properties

Compound Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol
PubChem CID133065513
Molecular FormulaC61H115NO8
Molecular Weight990.59 g/mol
Exact Mass989.86
IUPAC Name2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.OCCNCCO
InChIInChI=1S/C57H104O6.C4H11NO2/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;6-3-1-5-2-4-7/h25-30,54H,4-24,31-53H2,1-3H3;5-7H,1-4H2/b28-25-,29-26-,30-27-;
InChIKeyLMAQAIKIUAJZKG-PXDFOQPKSA-N
XLogP16.66
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500990.59
LogP ≤ 516.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol?
The IUPAC name of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol (CID 133065513) is 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol.
What is the SMILES notation for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol?
The canonical SMILES for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.OCCNCCO.
What is the InChIKey of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol?
The InChIKey is LMAQAIKIUAJZKG-PXDFOQPKSA-N. The full InChI is InChI=1S/C57H104O6.C4H11NO2/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;6-3-1-5-2-4-7/h25-30,54H,4-24,31-53H2,1-3H3;5-7H,1-4H2/b28-25-,29-26-,30-27-;.
What are the key properties of 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol?
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol has a molecular weight of 990.59 g/mol, XLogP of 16.66, 54 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;2-(2-hydroxyethylamino)ethanol is sourced from PubChem (CID 133065513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).