tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate

C19H34O4Si — CID 174013569

IUPACtert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=CCCC(=O)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)23-17(21)12-14-10-9-11-16(20)15(14)13-22-24(7,8)19(4,5)6/h10,15H,9,11-13H2,1-8H3
InChIKeyNNQTUHRRADFYOQ-UHFFFAOYSA-N
MW354.56 g/mol
LogP4.65
Rot. Bonds5

About tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate

tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate (PubChem CID 174013569) has the molecular formula C19H34O4Si and a molecular weight of 354.56 g/mol. Its IUPAC name is tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate
PubChem CID174013569
Molecular FormulaC19H34O4Si
Molecular Weight354.56 g/mol
Exact Mass354.22
IUPAC Nametert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate
SMILESCC(C)(C)OC(=O)CC1=CCCC(=O)C1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H34O4Si/c1-18(2,3)23-17(21)12-14-10-9-11-16(20)15(14)13-22-24(7,8)19(4,5)6/h10,15H,9,11-13H2,1-8H3
InChIKeyNNQTUHRRADFYOQ-UHFFFAOYSA-N
XLogP4.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.56
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate (CID 174013569) is tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate is CC(C)(C)OC(=O)CC1=CCCC(=O)C1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate?
The InChIKey is NNQTUHRRADFYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4Si/c1-18(2,3)23-17(21)12-14-10-9-11-16(20)15(14)13-22-24(7,8)19(4,5)6/h10,15H,9,11-13H2,1-8H3.
What are the key properties of tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate?
tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate has a molecular weight of 354.56 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexen-1-yl]acetate is sourced from PubChem (CID 174013569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).