2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C12H10O9 — CID 54498950

IUPAC2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C1C=CC(=O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)=C1
InChIInChI=1S/C12H10O9/c13-6-1-2-7(14)8(3-6)21-10(17)5-12(20,11(18)19)4-9(15)16/h1-3,20H,4-5H2,(H,15,16)(H,18,19)
InChIKeyYBBZRGYLLZGPGT-UHFFFAOYSA-N
MW298.20 g/mol
LogP-1.20
Rot. Bonds6

About 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 54498950) has the molecular formula C12H10O9 and a molecular weight of 298.20 g/mol. Its IUPAC name is 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID54498950
Molecular FormulaC12H10O9
Molecular Weight298.20 g/mol
Exact Mass298.03
IUPAC Name2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESO=C1C=CC(=O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)=C1
InChIInChI=1S/C12H10O9/c13-6-1-2-7(14)8(3-6)21-10(17)5-12(20,11(18)19)4-9(15)16/h1-3,20H,4-5H2,(H,15,16)(H,18,19)
InChIKeyYBBZRGYLLZGPGT-UHFFFAOYSA-N
XLogP-1.20
TPSA155.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 54498950) is 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is O=C1C=CC(=O)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)=C1.
What is the InChIKey of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is YBBZRGYLLZGPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O9/c13-6-1-2-7(14)8(3-6)21-10(17)5-12(20,11(18)19)4-9(15)16/h1-3,20H,4-5H2,(H,15,16)(H,18,19).
What are the key properties of 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 298.20 g/mol, XLogP of -1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 54498950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).