2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione

C10H15NO4 — CID 7054781

IUPAC2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione
SMILESCC(C)/N=C/C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H15NO4/c1-6(2)11-5-7-8(12)14-10(3,4)15-9(7)13/h5-7H,1-4H3/b11-5+
InChIKeyWTTMGVGQXJGYSP-VZUCSPMQSA-N
MW213.23 g/mol
LogP0.92
Rot. Bonds2

About 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione (PubChem CID 7054781) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione
PubChem CID7054781
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Name2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione
SMILESCC(C)/N=C/C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C10H15NO4/c1-6(2)11-5-7-8(12)14-10(3,4)15-9(7)13/h5-7H,1-4H3/b11-5+
InChIKeyWTTMGVGQXJGYSP-VZUCSPMQSA-N
XLogP0.92
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione (CID 7054781) is 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione is CC(C)/N=C/C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione?
The InChIKey is WTTMGVGQXJGYSP-VZUCSPMQSA-N. The full InChI is InChI=1S/C10H15NO4/c1-6(2)11-5-7-8(12)14-10(3,4)15-9(7)13/h5-7H,1-4H3/b11-5+.
What are the key properties of 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione has a molecular weight of 213.23 g/mol, XLogP of 0.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(propan-2-yliminomethyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 7054781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).