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

C12H20O6 — CID 87734415

IUPAC2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O6/c1-5-17-9(13)6-8(11(15)16)7-10(14)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyVBRULOCEXTZKAK-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.37
Rot. Bonds6

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

2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 87734415) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID87734415
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCCOC(=O)CC(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C12H20O6/c1-5-17-9(13)6-8(11(15)16)7-10(14)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)
InChIKeyVBRULOCEXTZKAK-UHFFFAOYSA-N
XLogP1.37
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]hexanoic acid
CID 54311211
(2S)-2-(2-ethoxy-2-oxoethoxy)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 121340278
2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]dodecanoic acid
CID 174448330
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]heptanoic acid
CID 21031299
2-(2-ethoxy-2-oxoethyl)-5-methoxy-4-oxopentanoic acid
CID 159443952
(2S)-2-(acetamidomethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58301655
2-(2-ethoxy-2-oxoethyl)-4-methylpentanoic acid
CID 14303036
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
(2S,4R)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031872
(2S,4S)-4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]nonanoic acid
CID 54031873
(2S)-2-benzyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 11482453

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 87734415) is 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CCOC(=O)CC(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is VBRULOCEXTZKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-5-17-9(13)6-8(11(15)16)7-10(14)18-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 260.29 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 87734415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).