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

C17H21NO5 — CID 168540336

IUPAC5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(O)c(C(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H21NO5/c1-9(2)11-7-13(10(3)6-14(11)19)18-8-12-15(20)22-17(4,5)23-16(12)21/h6-9,18-19H,1-5H3
InChIKeyONFDIRQRTPTRKM-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.96
Rot. Bonds3

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

5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540336) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540336
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCc1cc(O)c(C(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C17H21NO5/c1-9(2)11-7-13(10(3)6-14(11)19)18-8-12-15(20)22-17(4,5)23-16(12)21/h6-9,18-19H,1-5H3
InChIKeyONFDIRQRTPTRKM-UHFFFAOYSA-N
XLogP2.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540336) is 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is Cc1cc(O)c(C(C)C)cc1NC=C1C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is ONFDIRQRTPTRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(2)11-7-13(10(3)6-14(11)19)18-8-12-15(20)22-17(4,5)23-16(12)21/h6-9,18-19H,1-5H3.
What are the key properties of 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 319.36 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-hydroxy-2-methyl-5-propan-2-ylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).