tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate

C13H24O5 — CID 158408428

IUPACtert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
SMILESCC(=O)COCCOCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O5/c1-11(14)10-17-9-8-16-7-5-6-12(15)18-13(2,3)4/h5-10H2,1-4H3
InChIKeyLHFCKRMNNGCKQA-UHFFFAOYSA-N
MW260.33 g/mol
LogP1.73
Rot. Bonds9

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

tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate (PubChem CID 158408428) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
PubChem CID158408428
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Nametert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate
SMILESCC(=O)COCCOCCCC(=O)OC(C)(C)C
InChIInChI=1S/C13H24O5/c1-11(14)10-17-9-8-16-7-5-6-12(15)18-13(2,3)4/h5-10H2,1-4H3
InChIKeyLHFCKRMNNGCKQA-UHFFFAOYSA-N
XLogP1.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(2-prop-2-ynoxyethoxy)ethoxy]butanoate
CID 162063355
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
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
tert-butyl 6-[2-(2-hydroperoxyethoxy)ethoxy]hexanoate
CID 87242524
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
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
tert-butyl 6-(4-pentoxybutoxy)hexanoate
CID 135210268
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate?
The IUPAC name of tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate (CID 158408428) is tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate.
What is the SMILES notation for tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate?
The canonical SMILES for tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate is CC(=O)COCCOCCCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate?
The InChIKey is LHFCKRMNNGCKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-11(14)10-17-9-8-16-7-5-6-12(15)18-13(2,3)4/h5-10H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate?
tert-butyl 4-[2-(2-oxopropoxy)ethoxy]butanoate has a molecular weight of 260.33 g/mol, XLogP of 1.73, 9 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-oxopropoxy)ethoxy]butanoate is sourced from PubChem (CID 158408428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).