tert-butyl 3-(3-methoxypropoxy)propanoate

C11H22O4 — CID 116659194

IUPACtert-butyl 3-(3-methoxypropoxy)propanoate
SMILESCOCCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4/c1-11(2,3)15-10(12)6-9-14-8-5-7-13-4/h5-9H2,1-4H3
InChIKeyXJQIEONMZIBKKJ-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.77
Rot. Bonds7

About tert-butyl 3-(3-methoxypropoxy)propanoate

tert-butyl 3-(3-methoxypropoxy)propanoate (PubChem CID 116659194) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is tert-butyl 3-(3-methoxypropoxy)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-methoxypropoxy)propanoate
PubChem CID116659194
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Nametert-butyl 3-(3-methoxypropoxy)propanoate
SMILESCOCCCOCCC(=O)OC(C)(C)C
InChIInChI=1S/C11H22O4/c1-11(2,3)15-10(12)6-9-14-8-5-7-13-4/h5-9H2,1-4H3
InChIKeyXJQIEONMZIBKKJ-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 18374585
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 162642491
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 170917699
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-oxoheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 165011852
tert-butyl 3-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078415
tert-butyl 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 77078361
tert-butyl 3-[2-(6-methylheptoxy)ethoxy]propanoate
CID 170192834
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
tert-butyl 3-[2-(hydroxymethyl)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]-2-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]methyl]propoxy]propanoate
CID 11813332
tert-butyl 3-[2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethoxy]propanoate
CID 123132148
tert-butyl 3-(2-methylsulfanylethoxy)propanoate
CID 134423942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-methoxypropoxy)propanoate?
The IUPAC name of tert-butyl 3-(3-methoxypropoxy)propanoate (CID 116659194) is tert-butyl 3-(3-methoxypropoxy)propanoate.
What is the SMILES notation for tert-butyl 3-(3-methoxypropoxy)propanoate?
The canonical SMILES for tert-butyl 3-(3-methoxypropoxy)propanoate is COCCCOCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3-methoxypropoxy)propanoate?
The InChIKey is XJQIEONMZIBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-11(2,3)15-10(12)6-9-14-8-5-7-13-4/h5-9H2,1-4H3.
What are the key properties of tert-butyl 3-(3-methoxypropoxy)propanoate?
tert-butyl 3-(3-methoxypropoxy)propanoate has a molecular weight of 218.29 g/mol, XLogP of 1.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-methoxypropoxy)propanoate is sourced from PubChem (CID 116659194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).