2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione

C15H16O4 — CID 86234239

IUPAC2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1cccc(C)c1
InChIInChI=1S/C15H16O4/c1-9-6-5-7-11(8-9)10(2)12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3
InChIKeyHPOPZBIBZIBKDW-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.60
Rot. Bonds1

About 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione (PubChem CID 86234239) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
PubChem CID86234239
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1cccc(C)c1
InChIInChI=1S/C15H16O4/c1-9-6-5-7-11(8-9)10(2)12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3
InChIKeyHPOPZBIBZIBKDW-UHFFFAOYSA-N
XLogP2.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione (CID 86234239) is 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione is CC(=C1C(=O)OC(C)(C)OC1=O)c1cccc(C)c1.
What is the InChIKey of 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
The InChIKey is HPOPZBIBZIBKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-9-6-5-7-11(8-9)10(2)12-13(16)18-15(3,4)19-14(12)17/h5-8H,1-4H3.
What are the key properties of 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione has a molecular weight of 260.29 g/mol, XLogP of 2.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[1-(3-methylphenyl)ethylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 86234239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).