2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C9H12O9 — CID 54016507

IUPAC2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12O9/c1-4(7(13)14)18-6(12)3-9(17,8(15)16)2-5(10)11/h4,17H,2-3H2,1H3,(H,10,11)(H,13,14)(H,15,16)
InChIKeyKVZLMJGMXKUOLI-UHFFFAOYSA-N
MW264.19 g/mol
LogP-1.32
Rot. Bonds7

About 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 54016507) has the molecular formula C9H12O9 and a molecular weight of 264.19 g/mol. Its IUPAC name is 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID54016507
Molecular FormulaC9H12O9
Molecular Weight264.19 g/mol
Exact Mass264.05
IUPAC Name2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C9H12O9/c1-4(7(13)14)18-6(12)3-9(17,8(15)16)2-5(10)11/h4,17H,2-3H2,1H3,(H,10,11)(H,13,14)(H,15,16)
InChIKeyKVZLMJGMXKUOLI-UHFFFAOYSA-N
XLogP-1.32
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.19
LogP ≤ 5-1.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 54016507) is 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is CC(OC(=O)CC(O)(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is KVZLMJGMXKUOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O9/c1-4(7(13)14)18-6(12)3-9(17,8(15)16)2-5(10)11/h4,17H,2-3H2,1H3,(H,10,11)(H,13,14)(H,15,16).
What are the key properties of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 264.19 g/mol, XLogP of -1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 54016507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).