methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate

C14H26O3Si — CID 11231036

IUPACmethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate
SMILESCOC(=O)C#CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-14(2,3)18(5,6)17-12-10-8-7-9-11-13(15)16-4/h7-8,10,12H2,1-6H3
InChIKeyJOUTXHYDQRBAKE-UHFFFAOYSA-N
MW270.44 g/mol
LogP3.35
Rot. Bonds5

About methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate

methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate (PubChem CID 11231036) has the molecular formula C14H26O3Si and a molecular weight of 270.44 g/mol. Its IUPAC name is methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate.

Molecular Properties

Compound Namemethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate
PubChem CID11231036
Molecular FormulaC14H26O3Si
Molecular Weight270.44 g/mol
Exact Mass270.17
IUPAC Namemethyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate
SMILESCOC(=O)C#CCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C14H26O3Si/c1-14(2,3)18(5,6)17-12-10-8-7-9-11-13(15)16-4/h7-8,10,12H2,1-6H3
InChIKeyJOUTXHYDQRBAKE-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.44
LogP ≤ 53.35
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 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
The IUPAC name of methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate (CID 11231036) is methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate.
What is the SMILES notation for methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
The canonical SMILES for methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate is COC(=O)C#CCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
The InChIKey is JOUTXHYDQRBAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3Si/c1-14(2,3)18(5,6)17-12-10-8-7-9-11-13(15)16-4/h7-8,10,12H2,1-6H3.
What are the key properties of methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate?
methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate has a molecular weight of 270.44 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[tert-butyl(dimethyl)silyl]oxyhept-2-ynoate is sourced from PubChem (CID 11231036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).