(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C12H20O7 — CID 121340278

IUPAC(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)CO[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O7/c1-5-17-10(14)7-18-8(11(15)16)6-9(13)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyZHRVFLYORQMYOW-QMMMGPOBSA-N
MW276.29 g/mol
LogP0.75
Rot. Bonds7

About (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 121340278) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID121340278
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)CO[C@@H](CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O7/c1-5-17-10(14)7-18-8(11(15)16)6-9(13)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-/m0/s1
InChIKeyZHRVFLYORQMYOW-QMMMGPOBSA-N
XLogP0.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
ethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]acetate
CID 125471896
tert-butyl 3,3-diethoxypropanoate
CID 13066056
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
ethyl 2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxyacetate
CID 87219615
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl 3,3-diaminopropanoate
CID 57031897
ethyl 2-propan-2-yloxyacetate
CID 537908
CID 123197346
CID 123197346
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 19038649

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 121340278) is (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CCOC(=O)CO[C@@H](CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is ZHRVFLYORQMYOW-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H20O7/c1-5-17-10(14)7-18-8(11(15)16)6-9(13)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 276.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 121340278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).