diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate

C26H44O5Si — CID 102271680

About diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate

diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate (PubChem CID 102271680) has the molecular formula C26H44O5Si and a molecular weight of 464.72 g/mol. Its IUPAC name is diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate.

Molecular Properties

• Compound Name: diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate
• PubChem CID: 102271680
• Molecular Formula: C26H44O5Si
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.30
• IUPAC Name: diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate
• SMILES: C#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CC1(C)C
• InChI: InChI=1S/C26H44O5Si/c1-12-15-26(23(27)29-13-2,24(28)30-14-3)22-16-21(17-25(22,10)11)31-32(18(4)5,19(6)7)20(8)9/h1,16,18-20,22H,13-15,17H2,2-11H3
• InChIKey: UFJZUFDKELHJOM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	6.24
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate?

The IUPAC name of diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate (CID 102271680) is diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate.

What is the SMILES notation for diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate?

The canonical SMILES for diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate is C#CCC(C(=O)OCC)(C(=O)OCC)C1C=C(O[Si](C(C)C)(C(C)C)C(C)C)CC1(C)C.

What is the InChIKey of diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate?

The InChIKey is UFJZUFDKELHJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O5Si/c1-12-15-26(23(27)29-13-2,24(28)30-14-3)22-16-21(17-25(22,10)11)31-32(18(4)5,19(6)7)20(8)9/h1,16,18-20,22H,13-15,17H2,2-11H3.

What are the key properties of diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate?

diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate has a molecular weight of 464.72 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[5,5-dimethyl-3-tri(propan-2-yl)silyloxycyclopent-2-en-1-yl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 102271680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).