2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid

C10H16O8 — CID 87726394

IUPAC2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCO)C(=O)O
InChIInChI=1S/C10H16O8/c11-3-1-2-4-18-8(14)6-10(17,9(15)16)5-7(12)13/h11,17H,1-6H2,(H,12,13)(H,15,16)
InChIKeyDKWDFQWHQXZNBO-UHFFFAOYSA-N
MW264.23 g/mol
LogP-1.02
Rot. Bonds9

About 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid

2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid (PubChem CID 87726394) has the molecular formula C10H16O8 and a molecular weight of 264.23 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
PubChem CID87726394
Molecular FormulaC10H16O8
Molecular Weight264.23 g/mol
Exact Mass264.08
IUPAC Name2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid
SMILESO=C(O)CC(O)(CC(=O)OCCCCO)C(=O)O
InChIInChI=1S/C10H16O8/c11-3-1-2-4-18-8(14)6-10(17,9(15)16)5-7(12)13/h11,17H,1-6H2,(H,12,13)(H,15,16)
InChIKeyDKWDFQWHQXZNBO-UHFFFAOYSA-N
XLogP-1.02
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 5-1.02
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-(3-hydroxypropoxy)-2-oxoethyl]butanedioic acid
CID 54268654
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-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-(6-hydroxyhexoxy)-4-oxobutanoic acid
CID 57107396
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-(7-fluoroheptoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 162199838
2-hydroxy-2-[2-oxo-2-(7-oxooctoxy)ethyl]butanedioic acid
CID 139710247
2-hydroxy-2-[2-[2-(2-hydroxyethoxy)ethoxy]-2-oxoethyl]butanedioic acid
CID 87530367
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 166905224

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid (CID 87726394) is 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid is O=C(O)CC(O)(CC(=O)OCCCCO)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid?
The InChIKey is DKWDFQWHQXZNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O8/c11-3-1-2-4-18-8(14)6-10(17,9(15)16)5-7(12)13/h11,17H,1-6H2,(H,12,13)(H,15,16).
What are the key properties of 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid has a molecular weight of 264.23 g/mol, XLogP of -1.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-(4-hydroxybutoxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 87726394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).