tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate

C24H40O4Si — CID 23282317

IUPACtert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(O)Cc1ccc(O[Si](C)(C)C(C)(C)C)c(C2CCCC2)c1
InChIInChI=1S/C24H40O4Si/c1-23(2,3)27-22(26)20(25)16-17-13-14-21(28-29(7,8)24(4,5)6)19(15-17)18-11-9-10-12-18/h13-15,18,20,25H,9-12,16H2,1-8H3
InChIKeyPHEJAHQQDXBORQ-UHFFFAOYSA-N
MW420.67 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate

tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate (PubChem CID 23282317) has the molecular formula C24H40O4Si and a molecular weight of 420.67 g/mol. Its IUPAC name is tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate
PubChem CID23282317
Molecular FormulaC24H40O4Si
Molecular Weight420.67 g/mol
Exact Mass420.27
IUPAC Nametert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate
SMILESCC(C)(C)OC(=O)C(O)Cc1ccc(O[Si](C)(C)C(C)(C)C)c(C2CCCC2)c1
InChIInChI=1S/C24H40O4Si/c1-23(2,3)27-22(26)20(25)16-17-13-14-21(28-29(7,8)24(4,5)6)19(15-17)18-11-9-10-12-18/h13-15,18,20,25H,9-12,16H2,1-8H3
InChIKeyPHEJAHQQDXBORQ-UHFFFAOYSA-N
XLogP5.97
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.67
LogP ≤ 55.97
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-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate?
The IUPAC name of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate (CID 23282317) is tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate.
What is the SMILES notation for tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate?
The canonical SMILES for tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate is CC(C)(C)OC(=O)C(O)Cc1ccc(O[Si](C)(C)C(C)(C)C)c(C2CCCC2)c1.
What is the InChIKey of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate?
The InChIKey is PHEJAHQQDXBORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4Si/c1-23(2,3)27-22(26)20(25)16-17-13-14-21(28-29(7,8)24(4,5)6)19(15-17)18-11-9-10-12-18/h13-15,18,20,25H,9-12,16H2,1-8H3.
What are the key properties of tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate?
tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate has a molecular weight of 420.67 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[tert-butyl(dimethyl)silyl]oxy-3-cyclopentylphenyl]-2-hydroxypropanoate is sourced from PubChem (CID 23282317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).