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

C23H38F2O4Si — CID 101186854

IUPACdiethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H38F2O4Si/c1-10-13-23(21(26)28-11-2,22(27)29-12-3)15-19(14-20(24)25)30(16(4)5,17(6)7)18(8)9/h10,16-18H,1,11-13,15H2,2-9H3
InChIKeyIDWNKKACNROLQQ-UHFFFAOYSA-N
MW444.64 g/mol
LogP6.59
Rot. Bonds12

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

diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate (PubChem CID 101186854) has the molecular formula C23H38F2O4Si and a molecular weight of 444.64 g/mol. Its IUPAC name is diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate
PubChem CID101186854
Molecular FormulaC23H38F2O4Si
Molecular Weight444.64 g/mol
Exact Mass444.25
IUPAC Namediethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate
SMILESC=CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H38F2O4Si/c1-10-13-23(21(26)28-11-2,22(27)29-12-3)15-19(14-20(24)25)30(16(4)5,17(6)7)18(8)9/h10,16-18H,1,11-13,15H2,2-9H3
InChIKeyIDWNKKACNROLQQ-UHFFFAOYSA-N
XLogP6.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 56.59
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'}, {'alert_name': 'isolated_alkene', '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-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate (CID 101186854) is diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate is C=CCC(CC(=C=C(F)F)[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate?
The InChIKey is IDWNKKACNROLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O4Si/c1-10-13-23(21(26)28-11-2,22(27)29-12-3)15-19(14-20(24)25)30(16(4)5,17(6)7)18(8)9/h10,16-18H,1,11-13,15H2,2-9H3.
What are the key properties of diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate?
diethyl 2-[4,4-difluoro-2-tri(propan-2-yl)silylbuta-2,3-dienyl]-2-prop-2-enylpropanedioate has a molecular weight of 444.64 g/mol, XLogP of 6.59, 12 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-prop-2-enylpropanedioate is sourced from PubChem (CID 101186854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).