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

C14H24O8 — CID 90961121

IUPAC2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
SMILESCCCCCC(O)CCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24O8/c1-2-3-4-5-10(15)6-7-22-12(18)9-14(21,13(19)20)8-11(16)17/h10,15,21H,2-9H2,1H3,(H,16,17)(H,19,20)
InChIKeyKDXGXZJFNZUCKX-UHFFFAOYSA-N
MW320.34 g/mol
LogP0.54
Rot. Bonds12

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

2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid (PubChem CID 90961121) has the molecular formula C14H24O8 and a molecular weight of 320.34 g/mol. Its IUPAC name is 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
PubChem CID90961121
Molecular FormulaC14H24O8
Molecular Weight320.34 g/mol
Exact Mass320.15
IUPAC Name2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
SMILESCCCCCC(O)CCOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C14H24O8/c1-2-3-4-5-10(15)6-7-22-12(18)9-14(21,13(19)20)8-11(16)17/h10,15,21H,2-9H2,1H3,(H,16,17)(H,19,20)
InChIKeyKDXGXZJFNZUCKX-UHFFFAOYSA-N
XLogP0.54
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 50.54
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-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714
heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
2-(2-hexadecoxy-2-oxoethyl)-4-(4-hexyldecoxy)-2-hydroxy-4-oxobutanoic acid
CID 172836040
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid (CID 90961121) is 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid is CCCCCC(O)CCOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid?
The InChIKey is KDXGXZJFNZUCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O8/c1-2-3-4-5-10(15)6-7-22-12(18)9-14(21,13(19)20)8-11(16)17/h10,15,21H,2-9H2,1H3,(H,16,17)(H,19,20).
What are the key properties of 2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid?
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid has a molecular weight of 320.34 g/mol, XLogP of 0.54, 12 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-hydroxyoctoxy)-2-oxoethyl]butanedioic acid is sourced from PubChem (CID 90961121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).