2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione

C16H19NO4 — CID 757247

IUPAC2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H19NO4/c1-10(2)11-5-7-12(8-6-11)17-9-13-14(18)20-16(3,4)21-15(13)19/h5-10,17H,1-4H3
InChIKeyXTQPJEAXZRLFJE-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.94
Rot. Bonds3

About 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 757247) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
PubChem CID757247
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione
SMILESCC(C)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1
InChIInChI=1S/C16H19NO4/c1-10(2)11-5-7-12(8-6-11)17-9-13-14(18)20-16(3,4)21-15(13)19/h5-10,17H,1-4H3
InChIKeyXTQPJEAXZRLFJE-UHFFFAOYSA-N
XLogP2.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione (CID 757247) is 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione is CC(C)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1.
What is the InChIKey of 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is XTQPJEAXZRLFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(2)11-5-7-12(8-6-11)17-9-13-14(18)20-16(3,4)21-15(13)19/h5-10,17H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 289.33 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[(4-propan-2-ylanilino)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 757247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).