diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate

C24H40O4Si — CID 101476252

About diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate

diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate (PubChem CID 101476252) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

• Compound Name: diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate
• PubChem CID: 101476252
• Molecular Formula: C24H40O4Si
• Molecular Weight: 420.67 g/mol
• Exact Mass: 420.27
• IUPAC Name: diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate
• SMILES: C=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC#C[Si](C(C)C)(C(C)C)C(C)C
• InChI: InChI=1S/C24H40O4Si/c1-10-27-22(25)24(23(26)28-11-2)15-20(9)21(16-24)13-12-14-29(17(3)4,18(5)6)19(7)8/h17-19,21H,9-11,13,15-16H2,1-8H3
• InChIKey: XDEMZKUHKYDRHQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.67
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate?

The IUPAC name of diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate (CID 101476252) is diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate.

What is the SMILES notation for diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate?

The canonical SMILES for diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate is C=C1CC(C(=O)OCC)(C(=O)OCC)CC1CC#C[Si](C(C)C)(C(C)C)C(C)C.

What is the InChIKey of diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate?

The InChIKey is XDEMZKUHKYDRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-10-27-22(25)24(23(26)28-11-2)15-20(9)21(16-24)13-12-14-29(17(3)4,18(5)6)19(7)8/h17-19,21H,9-11,13,15-16H2,1-8H3.

What are the key properties of diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate?

diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 420.67 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 3-methylidene-4-[3-tri(propan-2-yl)silylprop-2-ynyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 101476252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).