trimethylsilyl 2-propylhexanoate

C12H26O2Si — CID 526139

IUPACtrimethylsilyl 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)O[Si](C)(C)C
InChIInChI=1S/C12H26O2Si/c1-6-8-10-11(9-7-2)12(13)14-15(3,4)5/h11H,6-10H2,1-5H3
InChIKeyCSFLJIAYHIVMSR-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.97
Rot. Bonds7

About trimethylsilyl 2-propylhexanoate

trimethylsilyl 2-propylhexanoate (PubChem CID 526139) has the molecular formula C12H26O2Si and a molecular weight of 230.42 g/mol. Its IUPAC name is trimethylsilyl 2-propylhexanoate.

Molecular Properties

Compound Nametrimethylsilyl 2-propylhexanoate
PubChem CID526139
Molecular FormulaC12H26O2Si
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Nametrimethylsilyl 2-propylhexanoate
SMILESCCCCC(CCC)C(=O)O[Si](C)(C)C
InChIInChI=1S/C12H26O2Si/c1-6-8-10-11(9-7-2)12(13)14-15(3,4)5/h11H,6-10H2,1-5H3
InChIKeyCSFLJIAYHIVMSR-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethylsilyl 2-propylhexanoate?
The IUPAC name of trimethylsilyl 2-propylhexanoate (CID 526139) is trimethylsilyl 2-propylhexanoate.
What is the SMILES notation for trimethylsilyl 2-propylhexanoate?
The canonical SMILES for trimethylsilyl 2-propylhexanoate is CCCCC(CCC)C(=O)O[Si](C)(C)C.
What is the InChIKey of trimethylsilyl 2-propylhexanoate?
The InChIKey is CSFLJIAYHIVMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2Si/c1-6-8-10-11(9-7-2)12(13)14-15(3,4)5/h11H,6-10H2,1-5H3.
What are the key properties of trimethylsilyl 2-propylhexanoate?
trimethylsilyl 2-propylhexanoate has a molecular weight of 230.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethylsilyl 2-propylhexanoate is sourced from PubChem (CID 526139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).