2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione

C17H20O4 — CID 714994

IUPAC2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C17H20O4/c1-11-6-8-12(9-7-11)10-13-14(18)20-17(5,16(2,3)4)21-15(13)19/h6-10H,1-5H3/b13-10-
InChIKeySQFGTRYMSLBCDZ-RAXLEYEMSA-N
MW288.34 g/mol
LogP3.24
Rot. Bonds1

About 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione

2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione (PubChem CID 714994) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
PubChem CID714994
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione
SMILESCc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1
InChIInChI=1S/C17H20O4/c1-11-6-8-12(9-7-11)10-13-14(18)20-17(5,16(2,3)4)21-15(13)19/h6-10H,1-5H3/b13-10-
InChIKeySQFGTRYMSLBCDZ-RAXLEYEMSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione (CID 714994) is 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione is Cc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1.
What is the InChIKey of 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
The InChIKey is SQFGTRYMSLBCDZ-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H20O4/c1-11-6-8-12(9-7-11)10-13-14(18)20-17(5,16(2,3)4)21-15(13)19/h6-10H,1-5H3/b13-10-.
What are the key properties of 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione?
2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione has a molecular weight of 288.34 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-methyl-5-[(4-methylphenyl)methylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 714994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).