tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate

C36H54O4Si — CID 71127438

About tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate

tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate (PubChem CID 71127438) has the molecular formula C36H54O4Si and a molecular weight of 578.91 g/mol. Its IUPAC name is tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate
• PubChem CID: 71127438
• Molecular Formula: C36H54O4Si
• Molecular Weight: 578.91 g/mol
• Exact Mass: 578.38
• IUPAC Name: tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate
• SMILES: CCC(CC)CC1CC(C(=O)C(CCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H54O4Si/c1-8-27(9-2)23-28-24-30(25-28)34(38)29(26-33(37)40-35(3,4)5)17-16-22-36(6,7)41(39,31-18-12-10-13-19-31)32-20-14-11-15-21-32/h10-15,18-21,27-30,39H,8-9,16-17,22-26H2,1-7H3
• InChIKey: DLTVSOOPPXGJRC-UHFFFAOYSA-N
• XLogP: 7.46
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.91
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate?

The IUPAC name of tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate (CID 71127438) is tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate.

What is the SMILES notation for tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate?

The canonical SMILES for tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate is CCC(CC)CC1CC(C(=O)C(CCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate?

The InChIKey is DLTVSOOPPXGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54O4Si/c1-8-27(9-2)23-28-24-30(25-28)34(38)29(26-33(37)40-35(3,4)5)17-16-22-36(6,7)41(39,31-18-12-10-13-19-31)32-20-14-11-15-21-32/h10-15,18-21,27-30,39H,8-9,16-17,22-26H2,1-7H3.

What are the key properties of tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate?

tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate has a molecular weight of 578.91 g/mol, XLogP of 7.46, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate is sourced from PubChem (CID 71127438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).