2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen

C12H25NO7 — CID 144956531

IUPAC2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen
SMILESCC(C)(C)O.CC1(C(=O)OCCNO)COC(=O)OC1.[H][H]
InChIInChI=1S/C8H13NO6.C4H10O.H2/c1-8(4-14-7(11)15-5-8)6(10)13-3-2-9-12;1-4(2,3)5;/h9,12H,2-5H2,1H3;5H,1-3H3;1H
InChIKeyWKWYIZMKZLDZMI-UHFFFAOYSA-N
MW295.33 g/mol
LogP0.70
Rot. Bonds4

About 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen

2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen (PubChem CID 144956531) has the molecular formula C12H25NO7 and a molecular weight of 295.33 g/mol. Its IUPAC name is 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen.

Molecular Properties

Compound Name2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen
PubChem CID144956531
Molecular FormulaC12H25NO7
Molecular Weight295.33 g/mol
Exact Mass295.16
IUPAC Name2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen
SMILESCC(C)(C)O.CC1(C(=O)OCCNO)COC(=O)OC1.[H][H]
InChIInChI=1S/C8H13NO6.C4H10O.H2/c1-8(4-14-7(11)15-5-8)6(10)13-3-2-9-12;1-4(2,3)5;/h9,12H,2-5H2,1H3;5H,1-3H3;1H
InChIKeyWKWYIZMKZLDZMI-UHFFFAOYSA-N
XLogP0.70
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen?
The IUPAC name of 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen (CID 144956531) is 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen.
What is the SMILES notation for 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen?
The canonical SMILES for 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen is CC(C)(C)O.CC1(C(=O)OCCNO)COC(=O)OC1.[H][H].
What is the InChIKey of 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen?
The InChIKey is WKWYIZMKZLDZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6.C4H10O.H2/c1-8(4-14-7(11)15-5-8)6(10)13-3-2-9-12;1-4(2,3)5;/h9,12H,2-5H2,1H3;5H,1-3H3;1H.
What are the key properties of 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen?
2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen has a molecular weight of 295.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxyamino)ethyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate;2-methylpropan-2-ol;molecular hydrogen is sourced from PubChem (CID 144956531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).