About (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate
(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate (PubChem CID 158069750) has the molecular formula C11H18O15
and a molecular weight of 390.25 g/mol. Its IUPAC name is (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate.
Molecular Properties
| Compound Name | (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate |
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| PubChem CID | 158069750 |
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| Molecular Formula | C11H18O15 |
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| Molecular Weight | 390.25 g/mol |
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| Exact Mass | 390.06 |
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| IUPAC Name | (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate |
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| SMILES | O=C(CO)OCOC(=O)CO.O=C(O)CC(=O)OCO.O=C(O)OCO |
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| InChI | InChI=1S/C5H8O6.C4H6O5.C2H4O4/c6-1-4(8)10-3-11-5(9)2-7;5-2-9-4(8)1-3(6)7;3-1-6-2(4)5/h6-7H,1-3H2;5H,1-2H2,(H,6,7);3H,1H2,(H,4,5) |
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| InChIKey | FLRJLTQTTDQMJG-UHFFFAOYSA-N |
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| XLogP | -3.40 |
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| TPSA | 243.65 Ų |
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| H-Bond Donors | 6 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 390.25 |
| LogP ≤ 5 | -3.40 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate?
The IUPAC name of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate (CID 158069750) is (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate.
What is the SMILES notation for (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate?
The canonical SMILES for (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate is O=C(CO)OCOC(=O)CO.O=C(O)CC(=O)OCO.O=C(O)OCO.
What is the InChIKey of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate?
The InChIKey is FLRJLTQTTDQMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O6.C4H6O5.C2H4O4/c6-1-4(8)10-3-11-5(9)2-7;5-2-9-4(8)1-3(6)7;3-1-6-2(4)5/h6-7H,1-3H2;5H,1-2H2,(H,6,7);3H,1H2,(H,4,5).
What are the key properties of (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate?
(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate has a molecular weight of 390.25 g/mol, XLogP of -3.40, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate is sourced from PubChem (CID 158069750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).