About 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate
1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate (PubChem CID 58307832) has the molecular formula C25H44O16
and a molecular weight of 600.61 g/mol. Its IUPAC name is 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate.
Molecular Properties
| Compound Name | 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate |
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| PubChem CID | 58307832 |
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| Molecular Formula | C25H44O16 |
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| Molecular Weight | 600.61 g/mol |
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| Exact Mass | 600.26 |
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| IUPAC Name | 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate |
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| SMILES | CC(OCC(COC(C)OC(=O)C(C)O)(COC(C)OC(=O)C(C)O)COC(C)OC(=O)C(C)O)OC(=O)C(C)O |
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| InChI | InChI=1S/C25H44O16/c1-13(26)21(30)38-17(5)34-9-25(10-35-18(6)39-22(31)14(2)27,11-36-19(7)40-23(32)15(3)28)12-37-20(8)41-24(33)16(4)29/h13-20,26-29H,9-12H2,1-8H3 |
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| InChIKey | NVHHXWNUXWDBHX-UHFFFAOYSA-N |
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| XLogP | -0.88 |
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| TPSA | 223.04 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 16 |
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| Rotatable Bonds | 20 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.61 |
| LogP ≤ 5 | -0.88 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate?
The IUPAC name of 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate (CID 58307832) is 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate.
What is the SMILES notation for 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate?
The canonical SMILES for 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate is CC(OCC(COC(C)OC(=O)C(C)O)(COC(C)OC(=O)C(C)O)COC(C)OC(=O)C(C)O)OC(=O)C(C)O.
What is the InChIKey of 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate?
The InChIKey is NVHHXWNUXWDBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O16/c1-13(26)21(30)38-17(5)34-9-25(10-35-18(6)39-22(31)14(2)27,11-36-19(7)40-23(32)15(3)28)12-37-20(8)41-24(33)16(4)29/h13-20,26-29H,9-12H2,1-8H3.
What are the key properties of 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate?
1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate has a molecular weight of 600.61 g/mol, XLogP of -0.88, 20 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-(2-hydroxypropanoyloxy)ethoxy]-2,2-bis[1-(2-hydroxypropanoyloxy)ethoxymethyl]propoxy]ethyl 2-hydroxypropanoate is sourced from PubChem (CID 58307832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).