diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate

C25H40O5Si — CID 11751263

IUPACdiethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/CO[Si](/C=C/C(=C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H40O5Si/c1-10-16-25(23(26)28-11-2,24(27)29-12-3)17-13-14-18-30-31(21(6)7,22(8)9)19-15-20(4)5/h1,13-15,19,21-22H,4,11-12,16-18H2,2-3,5-9H3/b14-13+,19-15+
InChIKeyBMIWTSNGJXYLBM-MNOJGGAQSA-N
MW448.68 g/mol
LogP5.52
Rot. Bonds14

About diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate

diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 11751263) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
PubChem CID11751263
Molecular FormulaC25H40O5Si
Molecular Weight448.68 g/mol
Exact Mass448.26
IUPAC Namediethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
SMILESC#CCC(C/C=C/CO[Si](/C=C/C(=C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C25H40O5Si/c1-10-16-25(23(26)28-11-2,24(27)29-12-3)17-13-14-18-30-31(21(6)7,22(8)9)19-15-20(4)5/h1,13-15,19,21-22H,4,11-12,16-18H2,2-3,5-9H3/b14-13+,19-15+
InChIKeyBMIWTSNGJXYLBM-MNOJGGAQSA-N
XLogP5.52
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.68
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?
The IUPAC name of diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate (CID 11751263) is diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate.
What is the SMILES notation for diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?
The canonical SMILES for diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate is C#CCC(C/C=C/CO[Si](/C=C/C(=C)C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?
The InChIKey is BMIWTSNGJXYLBM-MNOJGGAQSA-N. The full InChI is InChI=1S/C25H40O5Si/c1-10-16-25(23(26)28-11-2,24(27)29-12-3)17-13-14-18-30-31(21(6)7,22(8)9)19-15-20(4)5/h1,13-15,19,21-22H,4,11-12,16-18H2,2-3,5-9H3/b14-13+,19-15+.
What are the key properties of diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?
diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 448.68 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-4-[[(1E)-3-methylbuta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 11751263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).