2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid

C9H14O10 — CID 141090549

IUPAC2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
SMILESCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(O)(O)O
InChIInChI=1S/C9H14O10/c1-4(9(16,17)18)19-6(12)3-8(15,7(13)14)2-5(10)11/h4,15-18H,2-3H2,1H3,(H,10,11)(H,13,14)
InChIKeyDZQSPWGZEIKHEJ-UHFFFAOYSA-N
MW282.20 g/mol
LogP-2.77
Rot. Bonds7

About 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid

2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid (PubChem CID 141090549) has the molecular formula C9H14O10 and a molecular weight of 282.20 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
PubChem CID141090549
Molecular FormulaC9H14O10
Molecular Weight282.20 g/mol
Exact Mass282.06
IUPAC Name2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
SMILESCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(O)(O)O
InChIInChI=1S/C9H14O10/c1-4(9(16,17)18)19-6(12)3-8(15,7(13)14)2-5(10)11/h4,15-18H,2-3H2,1H3,(H,10,11)(H,13,14)
InChIKeyDZQSPWGZEIKHEJ-UHFFFAOYSA-N
XLogP-2.77
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.20
LogP ≤ 5-2.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;methanol
CID 87382706
2-hydroxypropane-1,2,3-tricarboxylic acid;bis(tetraethylphosphanium)
CID 146567573
2-[2-(3,4-dicarboxy-3-hydroxybutanoyl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid;hydrate
CID 87357727
2-[2-[1,2-dicarboxy-2-(3-carboxypropanoyloxy)ethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 129030998
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
[(2R)-3-carboxy-2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropyl]-trimethylazanium
CID 71773451
2-[2-(1-amino-3-methoxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 57271405
bromomethane;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158369615
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoic acid
CID 173155699
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid;lanthanum
CID 87975586
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);dihydrate
CID 172729585
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid (CID 141090549) is 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid is CC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(O)(O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid?
The InChIKey is DZQSPWGZEIKHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O10/c1-4(9(16,17)18)19-6(12)3-8(15,7(13)14)2-5(10)11/h4,15-18H,2-3H2,1H3,(H,10,11)(H,13,14).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid has a molecular weight of 282.20 g/mol, XLogP of -2.77, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid is sourced from PubChem (CID 141090549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).