About 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid
6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid (PubChem CID 58041438) has the molecular formula C20H26O15
and a molecular weight of 506.41 g/mol. Its IUPAC name is 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid.
Molecular Properties
| Compound Name | 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid |
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| PubChem CID | 58041438 |
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| Molecular Formula | C20H26O15 |
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| Molecular Weight | 506.41 g/mol |
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| Exact Mass | 506.13 |
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| IUPAC Name | 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid |
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| SMILES | CC(OC(=O)CCC(=O)O)C(=O)OCC(=O)OCCOCC(=O)OC(C)C(=O)C(=O)CCC(=O)O |
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| InChI | InChI=1S/C20H26O15/c1-11(19(29)13(21)3-4-14(22)23)34-18(28)9-31-7-8-32-17(27)10-33-20(30)12(2)35-16(26)6-5-15(24)25/h11-12H,3-10H2,1-2H3,(H,22,23)(H,24,25) |
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| InChIKey | KRCCZFLVQUVRSH-UHFFFAOYSA-N |
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| XLogP | -1.18 |
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| TPSA | 223.17 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 506.41 |
| LogP ≤ 5 | -1.18 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid?
The IUPAC name of 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid (CID 58041438) is 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid.
What is the SMILES notation for 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid?
The canonical SMILES for 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid is CC(OC(=O)CCC(=O)O)C(=O)OCC(=O)OCCOCC(=O)OC(C)C(=O)C(=O)CCC(=O)O.
What is the InChIKey of 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid?
The InChIKey is KRCCZFLVQUVRSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O15/c1-11(19(29)13(21)3-4-14(22)23)34-18(28)9-31-7-8-32-17(27)10-33-20(30)12(2)35-16(26)6-5-15(24)25/h11-12H,3-10H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid?
6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid has a molecular weight of 506.41 g/mol, XLogP of -1.18, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[2-[2-(3-carboxypropanoyloxy)propanoyloxy]acetyl]oxyethoxy]acetyl]oxy-4,5-dioxoheptanoic acid is sourced from PubChem (CID 58041438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).