diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate

C28H46O5Si — CID 177386527

About diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate

diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate (PubChem CID 177386527) has the molecular formula C28H46O5Si and a molecular weight of 490.76 g/mol. Its IUPAC name is diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate
• PubChem CID: 177386527
• Molecular Formula: C28H46O5Si
• Molecular Weight: 490.76 g/mol
• Exact Mass: 490.31
• IUPAC Name: diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate
• SMILES: C=C(C)C#CCC(C(=O)OCC)(C(=O)OCC)C1CCC/C1=C\O[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C28H46O5Si/c1-11-31-26(29)28(27(30)32-12-2,18-14-15-20(3)4)25-17-13-16-24(25)19-33-34(21(5)6,22(7)8)23(9)10/h19,21-23,25H,3,11-13,16-18H2,1-2,4-10H3/b24-19+
• InChIKey: CDVHGFNRHFPZCV-LYBHJNIJSA-N
• XLogP: 6.94
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.76
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate?

The IUPAC name of diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate (CID 177386527) is diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate.

What is the SMILES notation for diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate?

The canonical SMILES for diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate is C=C(C)C#CCC(C(=O)OCC)(C(=O)OCC)C1CCC/C1=C\O[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate?

The InChIKey is CDVHGFNRHFPZCV-LYBHJNIJSA-N. The full InChI is InChI=1S/C28H46O5Si/c1-11-31-26(29)28(27(30)32-12-2,18-14-15-20(3)4)25-17-13-16-24(25)19-33-34(21(5)6,22(7)8)23(9)10/h19,21-23,25H,3,11-13,16-18H2,1-2,4-10H3/b24-19+.

What are the key properties of diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate?

diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate has a molecular weight of 490.76 g/mol, XLogP of 6.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-(4-methylpent-4-en-2-ynyl)-2-[(2E)-2-[tri(propan-2-yl)silyloxymethylidene]cyclopentyl]propanedioate is sourced from PubChem (CID 177386527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).