tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate

C19H36O3Si — CID 90746087

IUPACtert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(C=O)CC1C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-18(2,3)22-17(21)11-15-9-14(12-20)10-16(15)13-23(7,8)19(4,5)6/h12,14-16H,9-11,13H2,1-8H3
InChIKeyBSPKNSPDBTUGNN-UHFFFAOYSA-N
MW340.58 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate

tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate (PubChem CID 90746087) has the molecular formula C19H36O3Si and a molecular weight of 340.58 g/mol. Its IUPAC name is tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate
PubChem CID90746087
Molecular FormulaC19H36O3Si
Molecular Weight340.58 g/mol
Exact Mass340.24
IUPAC Nametert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate
SMILESCC(C)(C)OC(=O)CC1CC(C=O)CC1C[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O3Si/c1-18(2,3)22-17(21)11-15-9-14(12-20)10-16(15)13-23(7,8)19(4,5)6/h12,14-16H,9-11,13H2,1-8H3
InChIKeyBSPKNSPDBTUGNN-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate (CID 90746087) is tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate is CC(C)(C)OC(=O)CC1CC(C=O)CC1C[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate?
The InChIKey is BSPKNSPDBTUGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O3Si/c1-18(2,3)22-17(21)11-15-9-14(12-20)10-16(15)13-23(7,8)19(4,5)6/h12,14-16H,9-11,13H2,1-8H3.
What are the key properties of tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate?
tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate has a molecular weight of 340.58 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[tert-butyl(dimethyl)silyl]methyl]-4-formylcyclopentyl]acetate is sourced from PubChem (CID 90746087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).