4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid

C11H10O6 — CID 14544999

IUPAC4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid
SMILESO=C1C=CC(=O)C(COC(=O)CCC(=O)O)=C1
InChIInChI=1S/C11H10O6/c12-8-1-2-9(13)7(5-8)6-17-11(16)4-3-10(14)15/h1-2,5H,3-4,6H2,(H,14,15)
InChIKeyGOUMUKGTUNRLEH-UHFFFAOYSA-N
MW238.19 g/mol
LogP0.03
Rot. Bonds5

About 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid

4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid (PubChem CID 14544999) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid
PubChem CID14544999
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid
SMILESO=C1C=CC(=O)C(COC(=O)CCC(=O)O)=C1
InChIInChI=1S/C11H10O6/c12-8-1-2-9(13)7(5-8)6-17-11(16)4-3-10(14)15/h1-2,5H,3-4,6H2,(H,14,15)
InChIKeyGOUMUKGTUNRLEH-UHFFFAOYSA-N
XLogP0.03
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid (CID 14544999) is 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid is O=C1C=CC(=O)C(COC(=O)CCC(=O)O)=C1.
What is the InChIKey of 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid?
The InChIKey is GOUMUKGTUNRLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c12-8-1-2-9(13)7(5-8)6-17-11(16)4-3-10(14)15/h1-2,5H,3-4,6H2,(H,14,15).
What are the key properties of 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid?
4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid has a molecular weight of 238.19 g/mol, XLogP of 0.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dioxocyclohexa-1,4-dien-1-yl)methoxy]-4-oxobutanoic acid is sourced from PubChem (CID 14544999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).