tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate

C23H42O4Si — CID 135031905

About tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate

tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate (PubChem CID 135031905) has the molecular formula C23H42O4Si and a molecular weight of 410.67 g/mol. Its IUPAC name is tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate.

Molecular Properties

• Compound Name: tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate
• PubChem CID: 135031905
• Molecular Formula: C23H42O4Si
• Molecular Weight: 410.67 g/mol
• Exact Mass: 410.29
• IUPAC Name: tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate
• SMILES: CC(=O)C(C/C=C/[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C1(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C23H42O4Si/c1-16(24)17(20(25)27-21(2,3)4)13-12-14-18-19(23(18,8)9)15-26-28(10,11)22(5,6)7/h12,14,17-19H,13,15H2,1-11H3/b14-12+/t17?,18-,19+/m0/s1
• InChIKey: VHVRNLAVPJUNBW-PKPZZJCKSA-N
• XLogP: 5.77
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.67
LogP ≤ 5	5.77
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate?

The IUPAC name of tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate (CID 135031905) is tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate.

What is the SMILES notation for tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate?

The canonical SMILES for tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate is CC(=O)C(C/C=C/[C@H]1[C@@H](CO[Si](C)(C)C(C)(C)C)C1(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate?

The InChIKey is VHVRNLAVPJUNBW-PKPZZJCKSA-N. The full InChI is InChI=1S/C23H42O4Si/c1-16(24)17(20(25)27-21(2,3)4)13-12-14-18-19(23(18,8)9)15-26-28(10,11)22(5,6)7/h12,14,17-19H,13,15H2,1-11H3/b14-12+/t17?,18-,19+/m0/s1.

What are the key properties of tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate?

tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate has a molecular weight of 410.67 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-2-acetyl-5-[(1S,3R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethylcyclopropyl]pent-4-enoate is sourced from PubChem (CID 135031905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).