methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate

C12H22O3Si — CID 12658853

IUPACmethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate
SMILESCOC(=O)C#CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(5,6)15-10-8-7-9-11(13)14-4/h8,10H2,1-6H3
InChIKeyUHLUWJWLHSSBHQ-UHFFFAOYSA-N
MW242.39 g/mol
LogP2.57
Rot. Bonds3

About methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate

methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate (PubChem CID 12658853) has the molecular formula C12H22O3Si and a molecular weight of 242.39 g/mol. Its IUPAC name is methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate.

Molecular Properties

Compound Namemethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate
PubChem CID12658853
Molecular FormulaC12H22O3Si
Molecular Weight242.39 g/mol
Exact Mass242.13
IUPAC Namemethyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate
SMILESCOC(=O)C#CCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C12H22O3Si/c1-12(2,3)16(5,6)15-10-8-7-9-11(13)14-4/h8,10H2,1-6H3
InChIKeyUHLUWJWLHSSBHQ-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
The IUPAC name of methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate (CID 12658853) is methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate.
What is the SMILES notation for methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
The canonical SMILES for methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate is COC(=O)C#CCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
The InChIKey is UHLUWJWLHSSBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3Si/c1-12(2,3)16(5,6)15-10-8-7-9-11(13)14-4/h8,10H2,1-6H3.
What are the key properties of methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate?
methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate has a molecular weight of 242.39 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[tert-butyl(dimethyl)silyl]oxypent-2-ynoate is sourced from PubChem (CID 12658853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).