2-acetyloxybutanedioic acid;ethane

C8H14O6 — CID 90962940

IUPAC2-acetyloxybutanedioic acid;ethane
SMILESCC.CC(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O6.C2H6/c1-3(7)12-4(6(10)11)2-5(8)9;1-2/h4H,2H2,1H3,(H,8,9)(H,10,11);1-2H3
InChIKeyDXNGCLAVGIXDCW-UHFFFAOYSA-N
MW206.19 g/mol
LogP0.50
Rot. Bonds4

About 2-acetyloxybutanedioic acid;ethane

2-acetyloxybutanedioic acid;ethane (PubChem CID 90962940) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is 2-acetyloxybutanedioic acid;ethane.

Molecular Properties

Compound Name2-acetyloxybutanedioic acid;ethane
PubChem CID90962940
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name2-acetyloxybutanedioic acid;ethane
SMILESCC.CC(=O)OC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O6.C2H6/c1-3(7)12-4(6(10)11)2-5(8)9;1-2/h4H,2H2,1H3,(H,8,9)(H,10,11);1-2H3
InChIKeyDXNGCLAVGIXDCW-UHFFFAOYSA-N
XLogP0.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3S)-3-[(3S)-3-[(3S)-3-acetyloxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxy-3-carboxypropanoyl]oxybutanedioic acid
CID 10792169
2-acetyloxybutanoic acid
CID 13327294
(2R)-2-acetyloxypentanedioic acid
CID 150835341
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
(2R)-2-acetyloxy-4-methylpentanoic acid
CID 71346795
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphanyloxypropan-2-yl]oxybutanoic acid
CID 130211106
(2R)-2-ethoxybutanedioic acid
CID 101245963
(2S)-2-acetyloxy-3-cyanopropanoic acid
CID 148549331
(3S)-3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 58619493
(3S)-3-acetyloxy-4-oxo-4-[(2S)-1-oxo-1-phosphorosopropan-2-yl]oxybutanoic acid
CID 130222086
3-acetyloxy-4-morpholin-4-yl-4-oxobutanoic acid
CID 22054018
2-[3,5-bis(1,2-dicarboxyethoxycarbonyl)benzoyl]oxybutanedioic acid
CID 20593255

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxybutanedioic acid;ethane?
The IUPAC name of 2-acetyloxybutanedioic acid;ethane (CID 90962940) is 2-acetyloxybutanedioic acid;ethane.
What is the SMILES notation for 2-acetyloxybutanedioic acid;ethane?
The canonical SMILES for 2-acetyloxybutanedioic acid;ethane is CC.CC(=O)OC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-acetyloxybutanedioic acid;ethane?
The InChIKey is DXNGCLAVGIXDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O6.C2H6/c1-3(7)12-4(6(10)11)2-5(8)9;1-2/h4H,2H2,1H3,(H,8,9)(H,10,11);1-2H3.
What are the key properties of 2-acetyloxybutanedioic acid;ethane?
2-acetyloxybutanedioic acid;ethane has a molecular weight of 206.19 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxybutanedioic acid;ethane is sourced from PubChem (CID 90962940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).