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

C21H36F2O4Si — CID 101186853

IUPACdiethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C21H36F2O4Si/c1-10-26-19(24)21(9,20(25)27-11-2)13-17(12-18(22)23)28(14(3)4,15(5)6)16(7)8/h14-16H,10-11,13H2,1-9H3
InChIKeyLVTQCWHMFBSCTN-UHFFFAOYSA-N
MW418.60 g/mol
LogP6.03
Rot. Bonds10

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

diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate (PubChem CID 101186853) has the molecular formula C21H36F2O4Si and a molecular weight of 418.60 g/mol. Its IUPAC name is diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate
PubChem CID101186853
Molecular FormulaC21H36F2O4Si
Molecular Weight418.60 g/mol
Exact Mass418.24
IUPAC Namediethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC
InChIInChI=1S/C21H36F2O4Si/c1-10-26-19(24)21(9,20(25)27-11-2)13-17(12-18(22)23)28(14(3)4,15(5)6)16(7)8/h14-16H,10-11,13H2,1-9H3
InChIKeyLVTQCWHMFBSCTN-UHFFFAOYSA-N
XLogP6.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.60
LogP ≤ 56.03
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]-2-methylpropanedioate?
The IUPAC name of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate (CID 101186853) is diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate?
The canonical SMILES for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate is CCOC(=O)C(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]-2-methylpropanedioate?
The InChIKey is LVTQCWHMFBSCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F2O4Si/c1-10-26-19(24)21(9,20(25)27-11-2)13-17(12-18(22)23)28(14(3)4,15(5)6)16(7)8/h14-16H,10-11,13H2,1-9H3.
What are the key properties of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate?
diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-methylpropanedioate has a molecular weight of 418.60 g/mol, XLogP of 6.03, 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]-2-methylpropanedioate is sourced from PubChem (CID 101186853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).