methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate

C21H40O2Si — CID 102590117

IUPACmethyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
SMILESCOC(=O)CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H40O2Si/c1-16(2)20(12-10-11-13-21(22)23-9)14-15-24(17(3)4,18(5)6)19(7)8/h16-20H,10-13H2,1-9H3
InChIKeyRQGGLVDGCZNXEJ-UHFFFAOYSA-N
MW352.64 g/mol
LogP6.21
Rot. Bonds9

About methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate

methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate (PubChem CID 102590117) has the molecular formula C21H40O2Si and a molecular weight of 352.64 g/mol. Its IUPAC name is methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate.

Molecular Properties

Compound Namemethyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
PubChem CID102590117
Molecular FormulaC21H40O2Si
Molecular Weight352.64 g/mol
Exact Mass352.28
IUPAC Namemethyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate
SMILESCOC(=O)CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C
InChIInChI=1S/C21H40O2Si/c1-16(2)20(12-10-11-13-21(22)23-9)14-15-24(17(3)4,18(5)6)19(7)8/h16-20H,10-13H2,1-9H3
InChIKeyRQGGLVDGCZNXEJ-UHFFFAOYSA-N
XLogP6.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.64
LogP ≤ 56.21
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 methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate?
The IUPAC name of methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate (CID 102590117) is methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate.
What is the SMILES notation for methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate?
The canonical SMILES for methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate is COC(=O)CCCCC(C#C[Si](C(C)C)(C(C)C)C(C)C)C(C)C.
What is the InChIKey of methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate?
The InChIKey is RQGGLVDGCZNXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2Si/c1-16(2)20(12-10-11-13-21(22)23-9)14-15-24(17(3)4,18(5)6)19(7)8/h16-20H,10-13H2,1-9H3.
What are the key properties of methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate?
methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate has a molecular weight of 352.64 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-propan-2-yl-8-tri(propan-2-yl)silyloct-7-ynoate is sourced from PubChem (CID 102590117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).