ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid

C10H18O7 — CID 173074280

IUPACethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCC.CCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7.C2H6/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;1-2/h14H,2-4H2,1H3,(H,9,10)(H,12,13);1-2H3
InChIKeyCYGQJNPGFNMJGJ-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.26
Rot. Bonds6

About ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid

ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid (PubChem CID 173074280) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Nameethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
PubChem CID173074280
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Nameethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
SMILESCC.CCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H12O7.C2H6/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;1-2/h14H,2-4H2,1H3,(H,9,10)(H,12,13);1-2H3
InChIKeyCYGQJNPGFNMJGJ-UHFFFAOYSA-N
XLogP0.26
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
2-(2-acetyloxy-2-oxoethyl)-4-ethoxy-2-hydroxy-4-oxobutanoic acid
CID 87073553
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
2-[2-[2-[(3,4-dicarboxy-3-hydroxybutanoyl)oxymethyl]-2-(hydroxymethyl)butoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105301
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The IUPAC name of ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid (CID 173074280) is ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The canonical SMILES for ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid is CC.CCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
The InChIKey is CYGQJNPGFNMJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7.C2H6/c1-2-15-6(11)4-8(14,7(12)13)3-5(9)10;1-2/h14H,2-4H2,1H3,(H,9,10)(H,12,13);1-2H3.
What are the key properties of ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid?
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid has a molecular weight of 250.25 g/mol, XLogP of 0.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 173074280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).