2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid

C10H12O13 — CID 87640479

IUPAC2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid
SMILESO=C(COC(C(=O)O)C(O)C(=O)O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C10H12O13/c11-2(23-6(10(20)21)4(13)8(16)17)1-22-5(9(18)19)3(12)7(14)15/h3-6,12-13H,1H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyONKZINAMMVUGBQ-UHFFFAOYSA-N
MW340.19 g/mol
LogP-3.66
Rot. Bonds10

About 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid

2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid (PubChem CID 87640479) has the molecular formula C10H12O13 and a molecular weight of 340.19 g/mol. Its IUPAC name is 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid
PubChem CID87640479
Molecular FormulaC10H12O13
Molecular Weight340.19 g/mol
Exact Mass340.03
IUPAC Name2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid
SMILESO=C(COC(C(=O)O)C(O)C(=O)O)OC(C(=O)O)C(O)C(=O)O
InChIInChI=1S/C10H12O13/c11-2(23-6(10(20)21)4(13)8(16)17)1-22-5(9(18)19)3(12)7(14)15/h3-6,12-13H,1H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
InChIKeyONKZINAMMVUGBQ-UHFFFAOYSA-N
XLogP-3.66
TPSA225.19 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.19
LogP ≤ 5-3.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid (CID 87640479) is 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid is O=C(COC(C(=O)O)C(O)C(=O)O)OC(C(=O)O)C(O)C(=O)O.
What is the InChIKey of 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid?
The InChIKey is ONKZINAMMVUGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O13/c11-2(23-6(10(20)21)4(13)8(16)17)1-22-5(9(18)19)3(12)7(14)15/h3-6,12-13H,1H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid?
2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid has a molecular weight of 340.19 g/mol, XLogP of -3.66, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dicarboxy-2-hydroxyethoxy)-2-oxoethoxy]-3-hydroxybutanedioic acid is sourced from PubChem (CID 87640479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).