1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate

C16H36O2Si2 — CID 59881167

IUPAC1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC[Si](C)(C)C)CC[Si](C)(C)C
InChIInChI=1S/C16H36O2Si2/c1-9-14(2)16(17)18-15(10-12-19(3,4)5)11-13-20(6,7)8/h14-15H,9-13H2,1-8H3
InChIKeyFMOLYRNOWJHKBC-UHFFFAOYSA-N
MW316.63 g/mol
LogP5.40
Rot. Bonds9

About 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate

1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate (PubChem CID 59881167) has the molecular formula C16H36O2Si2 and a molecular weight of 316.63 g/mol. Its IUPAC name is 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate.

Molecular Properties

Compound Name1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate
PubChem CID59881167
Molecular FormulaC16H36O2Si2
Molecular Weight316.63 g/mol
Exact Mass316.23
IUPAC Name1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(CC[Si](C)(C)C)CC[Si](C)(C)C
InChIInChI=1S/C16H36O2Si2/c1-9-14(2)16(17)18-15(10-12-19(3,4)5)11-13-20(6,7)8/h14-15H,9-13H2,1-8H3
InChIKeyFMOLYRNOWJHKBC-UHFFFAOYSA-N
XLogP5.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.63
LogP ≤ 55.40
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 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate?
The IUPAC name of 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate (CID 59881167) is 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate.
What is the SMILES notation for 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate?
The canonical SMILES for 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate is CCC(C)C(=O)OC(CC[Si](C)(C)C)CC[Si](C)(C)C.
What is the InChIKey of 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate?
The InChIKey is FMOLYRNOWJHKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36O2Si2/c1-9-14(2)16(17)18-15(10-12-19(3,4)5)11-13-20(6,7)8/h14-15H,9-13H2,1-8H3.
What are the key properties of 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate?
1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate has a molecular weight of 316.63 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(trimethylsilyl)pentan-3-yl 2-methylbutanoate is sourced from PubChem (CID 59881167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).