4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

C20H34O2Si — CID 162786763

About 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one

4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (PubChem CID 162786763) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
• PubChem CID: 162786763
• Molecular Formula: C20H34O2Si
• Molecular Weight: 334.58 g/mol
• Exact Mass: 334.23
• IUPAC Name: 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one
• SMILES: CC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1
• InChI: InChI=1S/C20H34O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-11,14-15H,8,12-13,16H2,1-7H3
• InChIKey: DEQHVDAJAKZDGV-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	334.58
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?

The IUPAC name of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one (CID 162786763) is 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?

The canonical SMILES for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is CC(C)=CCC1(CCCO[Si](C)(C)C(C)(C)C)C=CC(=O)C=C1.

What is the InChIKey of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?

The InChIKey is DEQHVDAJAKZDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-17(2)9-13-20(14-10-18(21)11-15-20)12-8-16-22-23(6,7)19(3,4)5/h9-11,14-15H,8,12-13,16H2,1-7H3.

What are the key properties of 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one?

4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one has a molecular weight of 334.58 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-4-(3-methylbut-2-enyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 162786763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).