dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate

C30H42O5Si — CID 102048154

About dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate

dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate (PubChem CID 102048154) has the molecular formula C30H42O5Si and a molecular weight of 510.75 g/mol. Its IUPAC name is dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate.

Molecular Properties

• Compound Name: dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate
• PubChem CID: 102048154
• Molecular Formula: C30H42O5Si
• Molecular Weight: 510.75 g/mol
• Exact Mass: 510.28
• IUPAC Name: dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate
• SMILES: C/C=C/C#CCC(/C=C(/C=C/c1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC
• InChI: InChI=1S/C30H42O5Si/c1-10-11-12-16-21-30(28(31)33-8,29(32)34-9)22-27(20-19-26-17-14-13-15-18-26)35-36(23(2)3,24(4)5)25(6)7/h10-11,13-15,17-20,22-25H,21H2,1-9H3/b11-10+,20-19+,27-22-
• InChIKey: NLUNSISJPTVNCM-PHKWPKRGSA-N
• XLogP: 7.08
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.75
LogP ≤ 5	7.08
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-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate?

The IUPAC name of dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate (CID 102048154) is dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate.

What is the SMILES notation for dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate?

The canonical SMILES for dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate is C/C=C/C#CCC(/C=C(/C=C/c1ccccc1)O[Si](C(C)C)(C(C)C)C(C)C)(C(=O)OC)C(=O)OC.

What is the InChIKey of dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate?

The InChIKey is NLUNSISJPTVNCM-PHKWPKRGSA-N. The full InChI is InChI=1S/C30H42O5Si/c1-10-11-12-16-21-30(28(31)33-8,29(32)34-9)22-27(20-19-26-17-14-13-15-18-26)35-36(23(2)3,24(4)5)25(6)7/h10-11,13-15,17-20,22-25H,21H2,1-9H3/b11-10+,20-19+,27-22-.

What are the key properties of dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate?

dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate has a molecular weight of 510.75 g/mol, XLogP of 7.08, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[(E)-hex-4-en-2-ynyl]-2-[(1Z,3E)-4-phenyl-2-tri(propan-2-yl)silyloxybuta-1,3-dienyl]propanedioate is sourced from PubChem (CID 102048154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).