3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid

C17H24O9 — CID 67652644

IUPAC3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)CCC(=O)C1(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C17H24O9/c18-11-1-6-16(7-2-12(19)20,8-3-13(21)22)17(11,9-4-14(23)24)10-5-15(25)26/h1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyUCLLHKGHAJUXMA-UHFFFAOYSA-N
MW372.37 g/mol
LogP1.78
Rot. Bonds12

About 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid

3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid (PubChem CID 67652644) has the molecular formula C17H24O9 and a molecular weight of 372.37 g/mol. Its IUPAC name is 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid
PubChem CID67652644
Molecular FormulaC17H24O9
Molecular Weight372.37 g/mol
Exact Mass372.14
IUPAC Name3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid
SMILESO=C(O)CCC1(CCC(=O)O)CCC(=O)C1(CCC(=O)O)CCC(=O)O
InChIInChI=1S/C17H24O9/c18-11-1-6-16(7-2-12(19)20,8-3-13(21)22)17(11,9-4-14(23)24)10-5-15(25)26/h1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26)
InChIKeyUCLLHKGHAJUXMA-UHFFFAOYSA-N
XLogP1.78
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.37
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid?
The IUPAC name of 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid (CID 67652644) is 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid.
What is the SMILES notation for 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid?
The canonical SMILES for 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid is O=C(O)CCC1(CCC(=O)O)CCC(=O)C1(CCC(=O)O)CCC(=O)O.
What is the InChIKey of 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid?
The InChIKey is UCLLHKGHAJUXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O9/c18-11-1-6-16(7-2-12(19)20,8-3-13(21)22)17(11,9-4-14(23)24)10-5-15(25)26/h1-10H2,(H,19,20)(H,21,22)(H,23,24)(H,25,26).
What are the key properties of 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid?
3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid has a molecular weight of 372.37 g/mol, XLogP of 1.78, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2,2-tris(2-carboxyethyl)-3-oxocyclopentyl]propanoic acid is sourced from PubChem (CID 67652644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).