ethyl 8-tri(propan-2-yl)silyloct-7-ynoate

C19H36O2Si — CID 134850272

IUPACethyl 8-tri(propan-2-yl)silyloct-7-ynoate
SMILESCCOC(=O)CCCCCC#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O2Si/c1-8-21-19(20)14-12-10-9-11-13-15-22(16(2)3,17(4)5)18(6)7/h16-18H,8-12,14H2,1-7H3
InChIKeyXGFNXJFCSHGMLL-UHFFFAOYSA-N
MW324.58 g/mol
LogP5.72
Rot. Bonds9

About ethyl 8-tri(propan-2-yl)silyloct-7-ynoate

ethyl 8-tri(propan-2-yl)silyloct-7-ynoate (PubChem CID 134850272) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is ethyl 8-tri(propan-2-yl)silyloct-7-ynoate.

Molecular Properties

Compound Nameethyl 8-tri(propan-2-yl)silyloct-7-ynoate
PubChem CID134850272
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Nameethyl 8-tri(propan-2-yl)silyloct-7-ynoate
SMILESCCOC(=O)CCCCCC#C[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C19H36O2Si/c1-8-21-19(20)14-12-10-9-11-13-15-22(16(2)3,17(4)5)18(6)7/h16-18H,8-12,14H2,1-7H3
InChIKeyXGFNXJFCSHGMLL-UHFFFAOYSA-N
XLogP5.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-tri(propan-2-yl)silyloct-7-ynoate?
The IUPAC name of ethyl 8-tri(propan-2-yl)silyloct-7-ynoate (CID 134850272) is ethyl 8-tri(propan-2-yl)silyloct-7-ynoate.
What is the SMILES notation for ethyl 8-tri(propan-2-yl)silyloct-7-ynoate?
The canonical SMILES for ethyl 8-tri(propan-2-yl)silyloct-7-ynoate is CCOC(=O)CCCCCC#C[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of ethyl 8-tri(propan-2-yl)silyloct-7-ynoate?
The InChIKey is XGFNXJFCSHGMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-8-21-19(20)14-12-10-9-11-13-15-22(16(2)3,17(4)5)18(6)7/h16-18H,8-12,14H2,1-7H3.
What are the key properties of ethyl 8-tri(propan-2-yl)silyloct-7-ynoate?
ethyl 8-tri(propan-2-yl)silyloct-7-ynoate has a molecular weight of 324.58 g/mol, XLogP of 5.72, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-tri(propan-2-yl)silyloct-7-ynoate is sourced from PubChem (CID 134850272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).