(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate

C11H18O15 — CID 158069750

IUPAC(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate
SMILESO=C(CO)OCOC(=O)CO.O=C(O)CC(=O)OCO.O=C(O)OCO
InChIInChI=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)
InChIKeyFLRJLTQTTDQMJG-UHFFFAOYSA-N
MW390.25 g/mol
LogP-3.40
Rot. Bonds8

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
PubChem CID158069750
Molecular FormulaC11H18O15
Molecular Weight390.25 g/mol
Exact Mass390.06
IUPAC Name(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;3-(hydroxymethoxy)-3-oxopropanoic acid;hydroxymethyl hydrogen carbonate
SMILESO=C(CO)OCOC(=O)CO.O=C(O)CC(=O)OCO.O=C(O)OCO
InChIInChI=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)
InChIKeyFLRJLTQTTDQMJG-UHFFFAOYSA-N
XLogP-3.40
TPSA243.65 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500390.25
LogP ≤ 5-3.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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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Related Compounds

(2-hydroxyacetyl)oxymethyl 2-hydroxyacetate;methane
CID 161332645
3-[[4-(hydroxymethoxy)-4-oxobutanoyl]oxymethoxycarbonyl]but-3-enoic acid
CID 170666581
3-(2-hydroxypropoxy)-3-oxopropanoic acid
CID 58952816
zinc 3-ethoxy-3-oxopropanoic acid
CID 24997498
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
azane;3-ethoxy-3-oxopropanoic acid
CID 173322885
3-ethoxy-3-oxopropanoic acid chloride
CID 21107838
bis(hydroxymethoxymethoxymethyl) propanedioate
CID 102356043
disodium;hydride;2-(2-hydroxyacetyl)oxyacetic acid
CID 173165496
3-(2-carboxyacetyl)peroxy-3-oxopropanoic acid
CID 175368500
3-(2,3-dihydroxypropoxy)-3-oxopropanoic acid
CID 54010507
hydroxylamine;propanedioic acid;vanadium
CID 174908586

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).