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

C18H22O4 — CID 44550060

IUPAC5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22O4/c1-11(12-7-9-13(10-8-12)17(2,3)4)14-15(19)21-18(5,6)22-16(14)20/h7-10H,1-6H3
InChIKeyOSNPXQRPZMFKCB-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.59
Rot. Bonds1

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

5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 44550060) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID44550060
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H22O4/c1-11(12-7-9-13(10-8-12)17(2,3)4)14-15(19)21-18(5,6)22-16(14)20/h7-10H,1-6H3
InChIKeyOSNPXQRPZMFKCB-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.59
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 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 44550060) is 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is OSNPXQRPZMFKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O4/c1-11(12-7-9-13(10-8-12)17(2,3)4)14-15(19)21-18(5,6)22-16(14)20/h7-10H,1-6H3.
What are the key properties of 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 302.37 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-tert-butylphenyl)ethylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 44550060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).