tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate

C18H36O6 — CID 146409994

IUPACtert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCC(C)OCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H36O6/c1-6-7-16(2)23-15-14-22-13-12-21-11-10-20-9-8-17(19)24-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyOLLMYPLZELLTAG-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.97
Rot. Bonds15

About tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate (PubChem CID 146409994) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate
PubChem CID146409994
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Nametert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate
SMILESCCCC(C)OCCOCCOCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C18H36O6/c1-6-7-16(2)23-15-14-22-13-12-21-11-10-20-9-8-17(19)24-18(3,4)5/h16H,6-15H2,1-5H3
InChIKeyOLLMYPLZELLTAG-UHFFFAOYSA-N
XLogP2.97
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate?
The IUPAC name of tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate (CID 146409994) is tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate?
The canonical SMILES for tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate is CCCC(C)OCCOCCOCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate?
The InChIKey is OLLMYPLZELLTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O6/c1-6-7-16(2)23-15-14-22-13-12-21-11-10-20-9-8-17(19)24-18(3,4)5/h16H,6-15H2,1-5H3.
What are the key properties of tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate?
tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate has a molecular weight of 348.48 g/mol, XLogP of 2.97, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[2-(2-pentan-2-yloxyethoxy)ethoxy]ethoxy]propanoate is sourced from PubChem (CID 146409994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).