tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate

C15H26O5 — CID 162063355

IUPACtert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
SMILESC#CCOCCOCCOCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-5-8-17-10-12-19-13-11-18-9-6-7-14(16)20-15(2,3)4/h1H,6-13H2,2-4H3
InChIKeyACGWGBOBMMVJJF-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.79
Rot. Bonds11

About tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate

tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate (PubChem CID 162063355) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
PubChem CID162063355
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Nametert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
SMILESC#CCOCCOCCOCCCC(=O)OC(C)(C)C
InChIInChI=1S/C15H26O5/c1-5-8-17-10-12-19-13-11-18-9-6-7-14(16)20-15(2,3)4/h1H,6-13H2,2-4H3
InChIKeyACGWGBOBMMVJJF-UHFFFAOYSA-N
XLogP1.79
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[2-(2-prop-2-ynoxyethoxy)ethoxy]pentanoate
CID 177270276
methyl 4-prop-2-ynoxybutanoate
CID 43378199
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
CID 158408428
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 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[(3S)-1-[(2-methylpropan-2-yl)oxy]-1,4-dioxo-7-[2-(2-prop-2-ynoxyethoxy)ethoxy]heptan-3-yl]amino]-1,4-dioxobutan-2-yl]azanium
CID 58225525
tert-butyl 4-[2-[2-[2-[2-[2-[2-(hydroxymethylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 174777840
tert-butyl 5-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]pentanoate
CID 129086852
ditert-butyl pentanedioate
CID 3016405

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate (CID 162063355) is tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate is C#CCOCCOCCOCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate?
The InChIKey is ACGWGBOBMMVJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O5/c1-5-8-17-10-12-19-13-11-18-9-6-7-14(16)20-15(2,3)4/h1H,6-13H2,2-4H3.
What are the key properties of tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate?
tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate has a molecular weight of 286.37 g/mol, XLogP of 1.79, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate is sourced from PubChem (CID 162063355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).