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

C36H54O4Si — CID 71127438

IUPACtert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate
SMILESCCC(CC)CC1CC(C(=O)C(CCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)C1
InChIInChI=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
InChIKeyDLTVSOOPPXGJRC-UHFFFAOYSA-N
MW578.91 g/mol
LogP7.46
Rot. Bonds15

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 Nametert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate
PubChem CID71127438
Molecular FormulaC36H54O4Si
Molecular Weight578.91 g/mol
Exact Mass578.38
IUPAC Nametert-butyl 3-[3-(2-ethylbutyl)cyclobutanecarbonyl]-7-[hydroxy(diphenyl)silyl]-7-methyloctanoate
SMILESCCC(CC)CC1CC(C(=O)C(CCCC(C)(C)[Si](O)(c2ccccc2)c2ccccc2)CC(=O)OC(C)(C)C)C1
InChIInChI=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
InChIKeyDLTVSOOPPXGJRC-UHFFFAOYSA-N
XLogP7.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.91
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).