3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate

C18H38O2Si — CID 89115344

IUPAC3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCC[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C18H38O2Si/c1-16(2,3)14-18(7,17(4,5)6)15(19)20-12-11-13-21(8,9)10/h11-14H2,1-10H3
InChIKeyUMFDQODXNGCMEE-UHFFFAOYSA-N
MW314.59 g/mol
LogP5.75
Rot. Bonds6

About 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate

3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 89115344) has the molecular formula C18H38O2Si and a molecular weight of 314.59 g/mol. Its IUPAC name is 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID89115344
Molecular FormulaC18H38O2Si
Molecular Weight314.59 g/mol
Exact Mass314.26
IUPAC Name3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCC[Si](C)(C)C)C(C)(C)C
InChIInChI=1S/C18H38O2Si/c1-16(2,3)14-18(7,17(4,5)6)15(19)20-12-11-13-21(8,9)10/h11-14H2,1-10H3
InChIKeyUMFDQODXNGCMEE-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.59
LogP ≤ 55.75
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 89115344) is 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCC[Si](C)(C)C)C(C)(C)C.
What is the InChIKey of 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is UMFDQODXNGCMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38O2Si/c1-16(2,3)14-18(7,17(4,5)6)15(19)20-12-11-13-21(8,9)10/h11-14H2,1-10H3.
What are the key properties of 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate?
3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 314.59 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-trimethylsilylpropyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 89115344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).