2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione

C25H34O4Si — CID 44550056

IUPAC2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H34O4Si/c1-16(2)30(17(3)4,18(5)6)15-14-20-10-12-21(13-11-20)19(7)22-23(26)28-25(8,9)29-24(22)27/h10-13,16-18H,1-9H3
InChIKeyYEDMREZTFYAFBS-UHFFFAOYSA-N
MW426.63 g/mol
LogP5.87
Rot. Bonds4

About 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione

2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione (PubChem CID 44550056) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione
PubChem CID44550056
Molecular FormulaC25H34O4Si
Molecular Weight426.63 g/mol
Exact Mass426.22
IUPAC Name2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione
SMILESCC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1
InChIInChI=1S/C25H34O4Si/c1-16(2)30(17(3)4,18(5)6)15-14-20-10-12-21(13-11-20)19(7)22-23(26)28-25(8,9)29-24(22)27/h10-13,16-18H,1-9H3
InChIKeyYEDMREZTFYAFBS-UHFFFAOYSA-N
XLogP5.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.63
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione (CID 44550056) is 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione is CC(=C1C(=O)OC(C)(C)OC1=O)c1ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc1.
What is the InChIKey of 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione?
The InChIKey is YEDMREZTFYAFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O4Si/c1-16(2)30(17(3)4,18(5)6)15-14-20-10-12-21(13-11-20)19(7)22-23(26)28-25(8,9)29-24(22)27/h10-13,16-18H,1-9H3.
What are the key properties of 2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione?
2,2-dimethyl-5-[1-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione has a molecular weight of 426.63 g/mol, XLogP of 5.87, 4 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-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]ethylidene]-1,3-dioxane-4,6-dione is sourced from PubChem (CID 44550056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).