About [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate
[9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate (PubChem CID 58069931) has the molecular formula C41H75NO6
and a molecular weight of 678.05 g/mol. Its IUPAC name is [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate.
Molecular Properties
| Compound Name | [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate |
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| PubChem CID | 58069931 |
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| Molecular Formula | C41H75NO6 |
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| Molecular Weight | 678.05 g/mol |
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| Exact Mass | 677.56 |
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| IUPAC Name | [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate |
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| SMILES | CCCCCC/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\CCCCCC)OC(=O)CCCN(C)C |
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| InChI | InChI=1S/C41H75NO6/c1-5-7-9-11-19-25-32-39(43)46-36-27-21-15-13-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-14-16-22-28-37-47-40(44)33-26-20-12-10-8-6-2/h25-26,32-33,38H,5-24,27-31,34-37H2,1-4H3/b32-25-,33-26- |
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| InChIKey | KPZOGSLQXRSRHT-MKHSXDCDSA-N |
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| XLogP | 10.84 |
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| TPSA | 82.14 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 35 |
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| Heavy Atoms | 48 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 678.05 |
| LogP ≤ 5 | 10.84 |
| H-Bond Donors ≤ 5 | 0 |
| 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': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
The IUPAC name of [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate (CID 58069931) is [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate.
What is the SMILES notation for [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
The canonical SMILES for [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate is CCCCCC/C=C\C(=O)OCCCCCCCCC(CCCCCCCCOC(=O)/C=C\CCCCCC)OC(=O)CCCN(C)C.
What is the InChIKey of [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
The InChIKey is KPZOGSLQXRSRHT-MKHSXDCDSA-N. The full InChI is InChI=1S/C41H75NO6/c1-5-7-9-11-19-25-32-39(43)46-36-27-21-15-13-17-23-30-38(48-41(45)34-29-35-42(3)4)31-24-18-14-16-22-28-37-47-40(44)33-26-20-12-10-8-6-2/h25-26,32-33,38H,5-24,27-31,34-37H2,1-4H3/b32-25-,33-26-.
What are the key properties of [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate?
[9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate has a molecular weight of 678.05 g/mol, XLogP of 10.84, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[4-(dimethylamino)butanoyloxy]-17-[(Z)-non-2-enoyl]oxyheptadecyl] (Z)-non-2-enoate is sourced from PubChem (CID 58069931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).