3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid

C29H40O13 — CID 142634842

IUPAC3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)C(=O)C(CC2CO2)(CC2CO2)C(CC2CO2)(CC2CO2)C1(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C29H40O13/c30-21(31)1-5-26(6-2-22(32)33)25(38)27(9-17-13-39-17,10-18-14-40-18)29(11-19-15-41-19,12-20-16-42-20)28(26,7-3-23(34)35)8-4-24(36)37/h17-20H,1-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyIOLSLOCFIZPGNW-UHFFFAOYSA-N
MW596.63 g/mol
LogP2.13
Rot. Bonds20

About 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid

3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid (PubChem CID 142634842) has the molecular formula C29H40O13 and a molecular weight of 596.63 g/mol. Its IUPAC name is 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid
PubChem CID142634842
Molecular FormulaC29H40O13
Molecular Weight596.63 g/mol
Exact Mass596.25
IUPAC Name3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)C(=O)C(CC2CO2)(CC2CO2)C(CC2CO2)(CC2CO2)C1(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C29H40O13/c30-21(31)1-5-26(6-2-22(32)33)25(38)27(9-17-13-39-17,10-18-14-40-18)29(11-19-15-41-19,12-20-16-42-20)28(26,7-3-23(34)35)8-4-24(36)37/h17-20H,1-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyIOLSLOCFIZPGNW-UHFFFAOYSA-N
XLogP2.13
TPSA216.39 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.63
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic 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 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid?
The IUPAC name of 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid (CID 142634842) is 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid?
The canonical SMILES for 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid is O=C(O)CCC1(CCC(=O)O)C(=O)C(CC2CO2)(CC2CO2)C(CC2CO2)(CC2CO2)C1(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid?
The InChIKey is IOLSLOCFIZPGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O13/c30-21(31)1-5-26(6-2-22(32)33)25(38)27(9-17-13-39-17,10-18-14-40-18)29(11-19-15-41-19,12-20-16-42-20)28(26,7-3-23(34)35)8-4-24(36)37/h17-20H,1-16H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid?
3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid has a molecular weight of 596.63 g/mol, XLogP of 2.13, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,2-tris(2-carboxyethyl)-3,3,4,4-tetrakis(oxiran-2-ylmethyl)-5-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 142634842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).