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

C21H38O10 — CID 19424385

IUPAC2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid
SMILESCCCCOC(OCCCC)C(C)(OCCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H38O10/c1-5-8-11-28-19(29-12-9-6-2)20(4,30-13-10-7-3)31-17(24)15-21(27,18(25)26)14-16(22)23/h19,27H,5-15H2,1-4H3,(H,22,23)(H,25,26)
InChIKeyDMUGGJSJNLCAGF-UHFFFAOYSA-N
MW450.53 g/mol
LogP2.70
Rot. Bonds19

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

2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid (PubChem CID 19424385) has the molecular formula C21H38O10 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid
PubChem CID19424385
Molecular FormulaC21H38O10
Molecular Weight450.53 g/mol
Exact Mass450.25
IUPAC Name2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid
SMILESCCCCOC(OCCCC)C(C)(OCCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H38O10/c1-5-8-11-28-19(29-12-9-6-2)20(4,30-13-10-7-3)31-17(24)15-21(27,18(25)26)14-16(22)23/h19,27H,5-15H2,1-4H3,(H,22,23)(H,25,26)
InChIKeyDMUGGJSJNLCAGF-UHFFFAOYSA-N
XLogP2.70
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid?
The IUPAC name of 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid (CID 19424385) is 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid?
The canonical SMILES for 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid is CCCCOC(OCCCC)C(C)(OCCCC)OC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid?
The InChIKey is DMUGGJSJNLCAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O10/c1-5-8-11-28-19(29-12-9-6-2)20(4,30-13-10-7-3)31-17(24)15-21(27,18(25)26)14-16(22)23/h19,27H,5-15H2,1-4H3,(H,22,23)(H,25,26).
What are the key properties of 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid?
2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid has a molecular weight of 450.53 g/mol, XLogP of 2.70, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[2-oxo-2-(1,1,2-tributoxypropan-2-yloxy)ethyl]butanedioic acid is sourced from PubChem (CID 19424385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).