2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid

C9H14O8 — CID 54268654

IUPAC2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCO)C(=O)O
InChIInChI=1S/C9H14O8/c10-2-1-3-17-7(13)5-9(16,8(14)15)4-6(11)12/h10,16H,1-5H2,(H,11,12)(H,14,15)
InChIKeyRIOVKTSMNGOTTH-UHFFFAOYSA-N
MW250.20 g/mol
LogP-1.41
Rot. Bonds8

About 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid (PubChem CID 54268654) has the molecular formula C9H14O8 and a molecular weight of 250.20 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
PubChem CID54268654
Molecular FormulaC9H14O8
Molecular Weight250.20 g/mol
Exact Mass250.07
IUPAC Name2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCO)C(=O)O
InChIInChI=1S/C9H14O8/c10-2-1-3-17-7(13)5-9(16,8(14)15)4-6(11)12/h10,16H,1-5H2,(H,11,12)(H,14,15)
InChIKeyRIOVKTSMNGOTTH-UHFFFAOYSA-N
XLogP-1.41
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
CID 87726394
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551
2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]butanedioic acid
CID 87530367
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 162199838
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 166905224
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid (CID 54268654) is 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)OCCCO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid?
The InChIKey is RIOVKTSMNGOTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O8/c10-2-1-3-17-7(13)5-9(16,8(14)15)4-6(11)12/h10,16H,1-5H2,(H,11,12)(H,14,15).
What are the key properties of 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid has a molecular weight of 250.20 g/mol, XLogP of -1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 54268654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).