About [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate (PubChem CID 154641272) has the molecular formula C53H95NO8
and a molecular weight of 874.34 g/mol. Its IUPAC name is [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate.
Molecular Properties
| Compound Name | [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate |
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| PubChem CID | 154641272 |
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| Molecular Formula | C53H95NO8 |
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| Molecular Weight | 874.34 g/mol |
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| Exact Mass | 873.71 |
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| IUPAC Name | [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate |
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| SMILES | CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCN(C)C |
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| InChI | InChI=1S/C53H95NO8/c1-6-9-12-15-18-21-24-27-30-33-36-40-49(55)59-45-53(48-62-52(58)43-39-44-54(4)5,46-60-50(56)41-37-34-31-28-25-22-19-16-13-10-7-2)47-61-51(57)42-38-35-32-29-26-23-20-17-14-11-8-3/h15-20H,6-14,21-48H2,1-5H3/b18-15-,19-16-,20-17- |
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| InChIKey | MJPUTLHISFHJJZ-QMJZYSMNSA-N |
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| XLogP | 13.92 |
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| TPSA | 108.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 45 |
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| Heavy Atoms | 62 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 874.34 |
| LogP ≤ 5 | 13.92 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
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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Analyze [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The IUPAC name of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate (CID 154641272) is [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate.
What is the SMILES notation for [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The canonical SMILES for [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCC)(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCN(C)C.
What is the InChIKey of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
The InChIKey is MJPUTLHISFHJJZ-QMJZYSMNSA-N. The full InChI is InChI=1S/C53H95NO8/c1-6-9-12-15-18-21-24-27-30-33-36-40-49(55)59-45-53(48-62-52(58)43-39-44-54(4)5,46-60-50(56)41-37-34-31-28-25-22-19-16-13-10-7-2)47-61-51(57)42-38-35-32-29-26-23-20-17-14-11-8-3/h15-20H,6-14,21-48H2,1-5H3/b18-15-,19-16-,20-17-.
What are the key properties of [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate?
[2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate has a molecular weight of 874.34 g/mol, XLogP of 13.92, 45 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)butanoyloxymethyl]-3-[(Z)-tetradec-9-enoyl]oxy-2-[[(Z)-tetradec-9-enoyl]oxymethyl]propyl] (Z)-tetradec-9-enoate is sourced from PubChem (CID 154641272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).