2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C16H22O15 — CID 166905224

About 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 166905224) has the molecular formula C16H22O15 and a molecular weight of 454.34 g/mol. Its IUPAC name is 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 166905224
• Molecular Formula: C16H22O15
• Molecular Weight: 454.34 g/mol
• Exact Mass: 454.10
• IUPAC Name: 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: O=C(O)CC(O)(CC(=O)OCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCO)C(=O)O
• InChI: InChI=1S/C16H22O15/c17-1-2-31-14(26)16(28,6-10(20)21)8-12(23)30-4-3-29-11(22)7-15(27,13(24)25)5-9(18)19/h17,27-28H,1-8H2,(H,18,19)(H,20,21)(H,24,25)
• InChIKey: ZICKWTNJDGRKEH-UHFFFAOYSA-N
• XLogP: -3.12
• TPSA: 251.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	454.34
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 166905224) is 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is O=C(O)CC(O)(CC(=O)OCCOC(=O)CC(O)(CC(=O)O)C(=O)OCCO)C(=O)O.

What is the InChIKey of 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is ZICKWTNJDGRKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O15/c17-1-2-31-14(26)16(28,6-10(20)21)8-12(23)30-4-3-29-11(22)7-15(27,13(24)25)5-9(18)19/h17,27-28H,1-8H2,(H,18,19)(H,20,21)(H,24,25).

What are the key properties of 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 454.34 g/mol, XLogP of -3.12, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[3-(carboxymethyl)-3-hydroxy-4-(2-hydroxyethoxy)-4-oxobutanoyl]oxyethoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 166905224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).