(2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one

C28H50O2Si — CID 57047876

About (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one

(2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one (PubChem CID 57047876) has the molecular formula C28H50O2Si and a molecular weight of 446.79 g/mol. Its IUPAC name is (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one.

Molecular Properties

• Compound Name: (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one
• PubChem CID: 57047876
• Molecular Formula: C28H50O2Si
• Molecular Weight: 446.79 g/mol
• Exact Mass: 446.36
• IUPAC Name: (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one
• SMILES: CCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H50O2Si/c1-8-9-13-17-24(2)18-16-19-25-21-22-27(29)26(25)20-14-11-10-12-15-23-30-31(6,7)28(3,4)5/h11-12,21,24,26H,8-9,13-20,22-23H2,1-7H3/t10?,24?,26-/m1/s1
• InChIKey: AFUYTTLOPRABRQ-HJBVHAIGSA-N
• XLogP: 8.79
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.79
LogP ≤ 5	8.79
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 (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one?

The IUPAC name of (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one (CID 57047876) is (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one.

What is the SMILES notation for (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one?

The canonical SMILES for (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one is CCCCCC(C)CCCC1=CCC(=O)[C@@H]1CCC=C=CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one?

The InChIKey is AFUYTTLOPRABRQ-HJBVHAIGSA-N. The full InChI is InChI=1S/C28H50O2Si/c1-8-9-13-17-24(2)18-16-19-25-21-22-27(29)26(25)20-14-11-10-12-15-23-30-31(6,7)28(3,4)5/h11-12,21,24,26H,8-9,13-20,22-23H2,1-7H3/t10?,24?,26-/m1/s1.

What are the key properties of (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one?

(2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one has a molecular weight of 446.79 g/mol, XLogP of 8.79, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[7-[tert-butyl(dimethyl)silyl]oxyhepta-3,4-dienyl]-3-(4-methylnonyl)cyclopent-3-en-1-one is sourced from PubChem (CID 57047876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).