(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid

C57H102O8 — CID 118495914

About (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid

(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid (PubChem CID 118495914) has the molecular formula C57H102O8 and a molecular weight of 915.43 g/mol. Its IUPAC name is (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid.

Molecular Properties

• Compound Name: (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
• PubChem CID: 118495914
• Molecular Formula: C57H102O8
• Molecular Weight: 915.43 g/mol
• Exact Mass: 914.76
• IUPAC Name: (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid
• SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC(=O)O
• InChI: InChI=1S/C57H102O8/c1-3-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-55(60)63-51-53(52-64-56(61)49-45-41-37-33-29-25-20-18-16-14-12-10-8-6-4-2)65-57(62)50-46-42-38-34-30-26-22-21-23-27-31-35-39-43-47-54(58)59/h17-22,53H,3-16,23-52H2,1-2H3,(H,58,59)/b19-17-,20-18-,22-21+
• InChIKey: IVFMNFBHORUZKO-GFSZUZPBSA-N
• XLogP: 17.16
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.43
LogP ≤ 5	17.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid?

The IUPAC name of (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid (CID 118495914) is (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid.

What is the SMILES notation for (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid?

The canonical SMILES for (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C/CCCCCCCC(=O)O.

What is the InChIKey of (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid?

The InChIKey is IVFMNFBHORUZKO-GFSZUZPBSA-N. The full InChI is InChI=1S/C57H102O8/c1-3-5-7-9-11-13-15-17-19-24-28-32-36-40-44-48-55(60)63-51-53(52-64-56(61)49-45-41-37-33-29-25-20-18-16-14-12-10-8-6-4-2)65-57(62)50-46-42-38-34-30-26-22-21-23-27-31-35-39-43-47-54(58)59/h17-22,53H,3-16,23-52H2,1-2H3,(H,58,59)/b19-17-,20-18-,22-21+.

What are the key properties of (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid?

(E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid has a molecular weight of 915.43 g/mol, XLogP of 17.16, 51 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-18-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-18-oxooctadec-9-enoic acid is sourced from PubChem (CID 118495914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).