3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid

C18H34O5Si — CID 66702069

IUPAC3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H34O5Si/c1-18(2,3)24(5,6)23-15-9-7-13(8-10-15)11-14(12-16(19)20)17(21)22-4/h13-15H,7-12H2,1-6H3,(H,19,20)
InChIKeyRXDBCRRBTSPZOL-UHFFFAOYSA-N
MW358.55 g/mol
LogP4.22
Rot. Bonds7

About 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid

3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid (PubChem CID 66702069) has the molecular formula C18H34O5Si and a molecular weight of 358.55 g/mol. Its IUPAC name is 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid
PubChem CID66702069
Molecular FormulaC18H34O5Si
Molecular Weight358.55 g/mol
Exact Mass358.22
IUPAC Name3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H34O5Si/c1-18(2,3)24(5,6)23-15-9-7-13(8-10-15)11-14(12-16(19)20)17(21)22-4/h13-15H,7-12H2,1-6H3,(H,19,20)
InChIKeyRXDBCRRBTSPZOL-UHFFFAOYSA-N
XLogP4.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.55
LogP ≤ 54.22
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 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid (CID 66702069) is 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid?
The InChIKey is RXDBCRRBTSPZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O5Si/c1-18(2,3)24(5,6)23-15-9-7-13(8-10-15)11-14(12-16(19)20)17(21)22-4/h13-15H,7-12H2,1-6H3,(H,19,20).
What are the key properties of 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid?
3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid has a molecular weight of 358.55 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 66702069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).