dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate

C29H42O5Si — CID 177438661

About dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate

dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate (PubChem CID 177438661) has the molecular formula C29H42O5Si and a molecular weight of 498.74 g/mol. Its IUPAC name is dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate
• PubChem CID: 177438661
• Molecular Formula: C29H42O5Si
• Molecular Weight: 498.74 g/mol
• Exact Mass: 498.28
• IUPAC Name: dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate
• SMILES: C#CCC(CC=C(O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/c1ccccc1)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C29H42O5Si/c1-11-18-29(27(30)32-9,28(31)33-10)19-17-26(24(8)20-25-15-13-12-14-16-25)34-35(21(2)3,22(4)5)23(6)7/h1,12-17,20-23H,18-19H2,2-10H3/b24-20+,26-17?
• InChIKey: KQHVLWYAKWBFSP-CSRGNQJBSA-N
• XLogP: 6.91
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.74
LogP ≤ 5	6.91
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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate?

The IUPAC name of dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate (CID 177438661) is dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate.

What is the SMILES notation for dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate?

The canonical SMILES for dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate is C#CCC(CC=C(O[Si](C(C)C)(C(C)C)C(C)C)/C(C)=C/c1ccccc1)(C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate?

The InChIKey is KQHVLWYAKWBFSP-CSRGNQJBSA-N. The full InChI is InChI=1S/C29H42O5Si/c1-11-18-29(27(30)32-9,28(31)33-10)19-17-26(24(8)20-25-15-13-12-14-16-25)34-35(21(2)3,22(4)5)23(6)7/h1,12-17,20-23H,18-19H2,2-10H3/b24-20+,26-17?.

What are the key properties of dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate?

dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate has a molecular weight of 498.74 g/mol, XLogP of 6.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(4E)-4-methyl-5-phenyl-3-tri(propan-2-yl)silyloxypenta-2,4-dienyl]-2-prop-2-ynylpropanedioate is sourced from PubChem (CID 177438661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).