methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate

C18H34O4Si — CID 87115542

IUPACmethyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H34O4Si/c1-18(2,3)23(5,6)22-16-9-7-14(8-10-16)13-15(11-12-19)17(20)21-4/h12,14-16H,7-11,13H2,1-6H3
InChIKeyCHYBVNXSTSFYOL-UHFFFAOYSA-N
MW342.55 g/mol
LogP4.34
Rot. Bonds7

About methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate

methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate (PubChem CID 87115542) has the molecular formula C18H34O4Si and a molecular weight of 342.55 g/mol. Its IUPAC name is methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate
PubChem CID87115542
Molecular FormulaC18H34O4Si
Molecular Weight342.55 g/mol
Exact Mass342.22
IUPAC Namemethyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate
SMILESCOC(=O)C(CC=O)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H34O4Si/c1-18(2,3)23(5,6)22-16-9-7-14(8-10-16)13-15(11-12-19)17(20)21-4/h12,14-16H,7-11,13H2,1-6H3
InChIKeyCHYBVNXSTSFYOL-UHFFFAOYSA-N
XLogP4.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate?
The IUPAC name of methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate (CID 87115542) is methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate.
What is the SMILES notation for methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate?
The canonical SMILES for methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate is COC(=O)C(CC=O)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate?
The InChIKey is CHYBVNXSTSFYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4Si/c1-18(2,3)23(5,6)22-16-9-7-14(8-10-16)13-15(11-12-19)17(20)21-4/h12,14-16H,7-11,13H2,1-6H3.
What are the key properties of methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate?
methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate has a molecular weight of 342.55 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-oxobutanoate is sourced from PubChem (CID 87115542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).