tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid

C36H63N3O23 — CID 173247388

IUPACtris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H36O2.3C6H9NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*7-14-4(10)2-6(13,5(11)12)1-3(8)9/h2-17H2,1H3,(H,19,20);3*13H,1-2,7H2,(H,8,9)(H,11,12)
InChIKeyOXBWKEMPLYCYBX-UHFFFAOYSA-N
MW905.90 g/mol
LogP0.58
Rot. Bonds31

About tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid

tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid (PubChem CID 173247388) has the molecular formula C36H63N3O23 and a molecular weight of 905.90 g/mol. Its IUPAC name is tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid.

Molecular Properties

Compound Nametris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
PubChem CID173247388
Molecular FormulaC36H63N3O23
Molecular Weight905.90 g/mol
Exact Mass905.39
IUPAC Nametris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H36O2.3C6H9NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*7-14-4(10)2-6(13,5(11)12)1-3(8)9/h2-17H2,1H3,(H,19,20);3*13H,1-2,7H2,(H,8,9)(H,11,12)
InChIKeyOXBWKEMPLYCYBX-UHFFFAOYSA-N
XLogP0.58
TPSA478.75 Ų
H-Bond Donors13
H-Bond Acceptors19
Rotatable Bonds31
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.90
LogP ≤ 50.58
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993
2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141883
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
potassium;hydride;2-hydroxy-2-(2-oxo-2-tetracosoxyethyl)butanedioic acid
CID 175141882
dioctyl butanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175125683
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;decanoic acid
CID 162001356
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
2-hydroxy-2-[2-(12-octyltriacontan-12-yloxy)-2-oxoethyl]butanedioic acid
CID 121437405
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;hexane-1,1,1-triol
CID 88670105
2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174658303
2-(2-butoxy-2-oxoethyl)-4-decoxy-2-hydroxy-4-oxobutanoic acid
CID 150169432

Frequently Asked Questions

What is the IUPAC name of tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid?
The IUPAC name of tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid (CID 173247388) is tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid.
What is the SMILES notation for tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid?
The canonical SMILES for tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.NOC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid?
The InChIKey is OXBWKEMPLYCYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.3C6H9NO7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;3*7-14-4(10)2-6(13,5(11)12)1-3(8)9/h2-17H2,1H3,(H,19,20);3*13H,1-2,7H2,(H,8,9)(H,11,12).
What are the key properties of tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid?
tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid has a molecular weight of 905.90 g/mol, XLogP of 0.58, 31 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(2-aminooxy-2-oxoethyl)-2-hydroxybutanedioic acid);octadecanoic acid is sourced from PubChem (CID 173247388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).