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

C18H36O4Si — CID 66702099

IUPACmethyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H36O4Si/c1-18(2,3)23(5,6)22-16-9-7-14(8-10-16)13-15(11-12-19)17(20)21-4/h14-16,19H,7-13H2,1-6H3
InChIKeyXHBAAZDIWHAPSM-UHFFFAOYSA-N
MW344.57 g/mol
LogP4.13
Rot. Bonds7

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

methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate (PubChem CID 66702099) has the molecular formula C18H36O4Si and a molecular weight of 344.57 g/mol. Its IUPAC name is methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate
PubChem CID66702099
Molecular FormulaC18H36O4Si
Molecular Weight344.57 g/mol
Exact Mass344.24
IUPAC Namemethyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate
SMILESCOC(=O)C(CCO)CC1CCC(O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C18H36O4Si/c1-18(2,3)23(5,6)22-16-9-7-14(8-10-16)13-15(11-12-19)17(20)21-4/h14-16,19H,7-13H2,1-6H3
InChIKeyXHBAAZDIWHAPSM-UHFFFAOYSA-N
XLogP4.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.57
LogP ≤ 54.13
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 methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate?
The IUPAC name of methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate (CID 66702099) is methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate.
What is the SMILES notation for methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate?
The canonical SMILES for methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate is COC(=O)C(CCO)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-hydroxybutanoate?
The InChIKey is XHBAAZDIWHAPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4Si/c1-18(2,3)23(5,6)22-16-9-7-14(8-10-16)13-15(11-12-19)17(20)21-4/h14-16,19H,7-13H2,1-6H3.
What are the key properties of methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate?
methyl 2-[[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]methyl]-4-hydroxybutanoate has a molecular weight of 344.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 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-hydroxybutanoate is sourced from PubChem (CID 66702099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).