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

C24H38O5Si — CID 135079520

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

diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate (PubChem CID 135079520) has the molecular formula C24H38O5Si and a molecular weight of 434.65 g/mol. Its IUPAC name is diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
• PubChem CID: 135079520
• Molecular Formula: C24H38O5Si
• Molecular Weight: 434.65 g/mol
• Exact Mass: 434.25
• IUPAC Name: diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate
• SMILES: C#CCC(C/C=C/CO[Si](/C=C/C=C)(C(C)C)C(C)C)(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C24H38O5Si/c1-9-13-19-30(20(5)6,21(7)8)29-18-15-14-17-24(16-10-2,22(25)27-11-3)23(26)28-12-4/h2,9,13-15,19-21H,1,11-12,16-18H2,3-8H3/b15-14+,19-13+
• InChIKey: SBASSRMPFMJSGL-XYRSRPKXSA-N
• XLogP: 5.13
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?

The IUPAC name of diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate (CID 135079520) is diethyl 2-[(E)-4-[[(1E)-buta-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)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?

The canonical SMILES for diethyl 2-[(E)-4-[[(1E)-buta-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(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?

The InChIKey is SBASSRMPFMJSGL-XYRSRPKXSA-N. The full InChI is InChI=1S/C24H38O5Si/c1-9-13-19-30(20(5)6,21(7)8)29-18-15-14-17-24(16-10-2,22(25)27-11-3)23(26)28-12-4/h2,9,13-15,19-21H,1,11-12,16-18H2,3-8H3/b15-14+,19-13+.

What are the key properties of diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate?

diethyl 2-[(E)-4-[[(1E)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate has a molecular weight of 434.65 g/mol, XLogP of 5.13, 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)-buta-1,3-dienyl]-di(propan-2-yl)silyl]oxybut-2-enyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 135079520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).