methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate

C17H30O4Si — CID 101134352

IUPACmethyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate
SMILESC=CCC(CC(=O)C1CCCCC1O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C17H30O4Si/c1-6-9-13(17(19)20-2)12-15(18)14-10-7-8-11-16(14)21-22(3,4)5/h6,13-14,16H,1,7-12H2,2-5H3
InChIKeyPDHJLDHFZBDZOD-UHFFFAOYSA-N
MW326.51 g/mol
LogP3.72
Rot. Bonds8

About methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate

methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate (PubChem CID 101134352) has the molecular formula C17H30O4Si and a molecular weight of 326.51 g/mol. Its IUPAC name is methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate
PubChem CID101134352
Molecular FormulaC17H30O4Si
Molecular Weight326.51 g/mol
Exact Mass326.19
IUPAC Namemethyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate
SMILESC=CCC(CC(=O)C1CCCCC1O[Si](C)(C)C)C(=O)OC
InChIInChI=1S/C17H30O4Si/c1-6-9-13(17(19)20-2)12-15(18)14-10-7-8-11-16(14)21-22(3,4)5/h6,13-14,16H,1,7-12H2,2-5H3
InChIKeyPDHJLDHFZBDZOD-UHFFFAOYSA-N
XLogP3.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.51
LogP ≤ 53.72
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 methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate?
The IUPAC name of methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate (CID 101134352) is methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate.
What is the SMILES notation for methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate?
The canonical SMILES for methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate is C=CCC(CC(=O)C1CCCCC1O[Si](C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate?
The InChIKey is PDHJLDHFZBDZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4Si/c1-6-9-13(17(19)20-2)12-15(18)14-10-7-8-11-16(14)21-22(3,4)5/h6,13-14,16H,1,7-12H2,2-5H3.
What are the key properties of methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate?
methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate has a molecular weight of 326.51 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-oxo-2-(2-trimethylsilyloxycyclohexyl)ethyl]pent-4-enoate is sourced from PubChem (CID 101134352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).