dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate

C25H36O5Si — CID 135077508

About dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate

dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate (PubChem CID 135077508) has the molecular formula C25H36O5Si and a molecular weight of 444.64 g/mol. Its IUPAC name is dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate
• PubChem CID: 135077508
• Molecular Formula: C25H36O5Si
• Molecular Weight: 444.64 g/mol
• Exact Mass: 444.23
• IUPAC Name: dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate
• SMILES: C#CCCCC(C/C=C(\O[Si](C)(C)C(C)(C)C)c1ccccc1)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C25H36O5Si/c1-9-10-14-18-25(22(26)28-5,23(27)29-6)19-17-21(20-15-12-11-13-16-20)30-31(7,8)24(2,3)4/h1,11-13,15-17H,10,14,18-19H2,2-8H3/b21-17-
• InChIKey: WWJDDLOEEUBKMM-FXBPSFAMSA-N
• XLogP: 5.58
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.64
LogP ≤ 5	5.58
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': 'Aliphatic_long_chain', '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 dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate?

The IUPAC name of dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate (CID 135077508) is dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate.

What is the SMILES notation for dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate?

The canonical SMILES for dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate is C#CCCCC(C/C=C(\O[Si](C)(C)C(C)(C)C)c1ccccc1)(C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate?

The InChIKey is WWJDDLOEEUBKMM-FXBPSFAMSA-N. The full InChI is InChI=1S/C25H36O5Si/c1-9-10-14-18-25(22(26)28-5,23(27)29-6)19-17-21(20-15-12-11-13-16-20)30-31(7,8)24(2,3)4/h1,11-13,15-17H,10,14,18-19H2,2-8H3/b21-17-.

What are the key properties of dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate?

dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate has a molecular weight of 444.64 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylprop-2-enyl]-2-pent-4-ynylpropanedioate is sourced from PubChem (CID 135077508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).