tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid

C27H50O13 — CID 158809556

IUPACtert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)[C@H](C)OCCOCCOCC(=O)OC(C)(C)C.C[C@H](OCCOCCOCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O6.C13H24O7/c1-11(15)12(2)19-9-8-17-6-7-18-10-13(16)20-14(3,4)5;1-10(12(15)16)19-8-7-17-5-6-18-9-11(14)20-13(2,3)4/h12H,6-10H2,1-5H3;10H,5-9H2,1-4H3,(H,15,16)/t12-;10-/m00/s1
InChIKeyIUMSBYYHWKTSFB-PYHFHJASSA-N
MW582.68 g/mol
LogP2.21
Rot. Bonds20

About tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid

tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 158809556) has the molecular formula C27H50O13 and a molecular weight of 582.68 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID158809556
Molecular FormulaC27H50O13
Molecular Weight582.68 g/mol
Exact Mass582.33
IUPAC Nametert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid
SMILESCC(=O)[C@H](C)OCCOCCOCC(=O)OC(C)(C)C.C[C@H](OCCOCCOCC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C14H26O6.C13H24O7/c1-11(15)12(2)19-9-8-17-6-7-18-10-13(16)20-14(3,4)5;1-10(12(15)16)19-8-7-17-5-6-18-9-11(14)20-13(2,3)4/h12H,6-10H2,1-5H3;10H,5-9H2,1-4H3,(H,15,16)/t12-;10-/m00/s1
InChIKeyIUMSBYYHWKTSFB-PYHFHJASSA-N
XLogP2.21
TPSA162.35 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
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CID 126480423
tert-butyl 2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
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tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 172850156
tert-butyl 2-(3-hydroxybutoxy)acetate
CID 175472725
tert-butyl 2-[2-(2-acetylsulfanylethoxy)ethoxy]acetate
CID 167520638
tert-butyl 2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]acetate
CID 170899127
tert-butyl 2-[2-[2-(2-prop-2-enoxyethoxy)ethoxy]ethoxy]acetate
CID 71514615
3-(2-butoxyethoxy)butan-2-one
CID 43800225
tert-butyl 2-(2-propoxyethoxy)propanoate
CID 66338102
tert-butyl 2-[3-(6-methylheptoxy)propoxy]acetate
CID 167404760

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid (CID 158809556) is tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid is CC(=O)[C@H](C)OCCOCCOCC(=O)OC(C)(C)C.C[C@H](OCCOCCOCC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is IUMSBYYHWKTSFB-PYHFHJASSA-N. The full InChI is InChI=1S/C14H26O6.C13H24O7/c1-11(15)12(2)19-9-8-17-6-7-18-10-13(16)20-14(3,4)5;1-10(12(15)16)19-8-7-17-5-6-18-9-11(14)20-13(2,3)4/h12H,6-10H2,1-5H3;10H,5-9H2,1-4H3,(H,15,16)/t12-;10-/m00/s1.
What are the key properties of tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid?
tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 582.68 g/mol, XLogP of 2.21, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[(2S)-3-oxobutan-2-yl]oxyethoxy]ethoxy]acetate;(2S)-2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 158809556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).