diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate

C20H34F2O4Si — CID 101186852

IUPACdiethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate
SMILESCCOC(=O)C(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C20H34F2O4Si/c1-9-25-19(23)17(20(24)26-10-2)11-16(12-18(21)22)27(13(3)4,14(5)6)15(7)8/h13-15,17H,9-11H2,1-8H3
InChIKeyGLZPDYINVMWSAL-UHFFFAOYSA-N
MW404.57 g/mol
LogP5.64
Rot. Bonds10

About diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate

diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate (PubChem CID 101186852) has the molecular formula C20H34F2O4Si and a molecular weight of 404.57 g/mol. Its IUPAC name is diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate
PubChem CID101186852
Molecular FormulaC20H34F2O4Si
Molecular Weight404.57 g/mol
Exact Mass404.22
IUPAC Namediethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate
SMILESCCOC(=O)C(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C20H34F2O4Si/c1-9-25-19(23)17(20(24)26-10-2)11-16(12-18(21)22)27(13(3)4,14(5)6)15(7)8/h13-15,17H,9-11H2,1-8H3
InChIKeyGLZPDYINVMWSAL-UHFFFAOYSA-N
XLogP5.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?
The IUPAC name of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate (CID 101186852) is diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate.
What is the SMILES notation for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?
The canonical SMILES for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate is CCOC(=O)C(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?
The InChIKey is GLZPDYINVMWSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O4Si/c1-9-25-19(23)17(20(24)26-10-2)11-16(12-18(21)22)27(13(3)4,14(5)6)15(7)8/h13-15,17H,9-11H2,1-8H3.
What are the key properties of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate?
diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate has a molecular weight of 404.57 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]propanedioate is sourced from PubChem (CID 101186852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).