6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid

C13H12O6 — CID 20842227

IUPAC6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid
SMILESCOc1ccccc1C(=O)CC(=O)CC(=O)C(=O)O
InChIInChI=1S/C13H12O6/c1-19-12-5-3-2-4-9(12)10(15)6-8(14)7-11(16)13(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyLQXNNELHXFSXQV-UHFFFAOYSA-N
MW264.23 g/mol
LogP0.88
Rot. Bonds7

About 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid

6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid (PubChem CID 20842227) has the molecular formula C13H12O6 and a molecular weight of 264.23 g/mol. Its IUPAC name is 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid.

Molecular Properties

Compound Name6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid
PubChem CID20842227
Molecular FormulaC13H12O6
Molecular Weight264.23 g/mol
Exact Mass264.06
IUPAC Name6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid
SMILESCOc1ccccc1C(=O)CC(=O)CC(=O)C(=O)O
InChIInChI=1S/C13H12O6/c1-19-12-5-3-2-4-9(12)10(15)6-8(14)7-11(16)13(17)18/h2-5H,6-7H2,1H3,(H,17,18)
InChIKeyLQXNNELHXFSXQV-UHFFFAOYSA-N
XLogP0.88
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-methoxyphenyl)propane-1,3-dione
CID 15664665
1-(2-methoxyphenyl)-3-phenylbut-3-en-1-one
CID 67489510
2-fluoro-1-(2-methoxyphenyl)ethanone
CID 11816076
4-(2-butoxyphenyl)-2,4-dioxobutanoic acid
CID 510692
N-[2-(2-methoxyphenyl)-2-oxoethyl]acetamide
CID 12945637
2-[4-[2-(2-methoxyphenyl)-2-oxoethyl]phenyl]acetic acid
CID 158147821
N-[2-(2-methoxyphenyl)-2-oxoethyl]butanamide
CID 94262493
2-methoxybenzohydrazide
CID 24051
[2-(2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7811189
ethane;methyl 2-methoxybenzoate
CID 178037044
2-methoxybenzoate;hydrochloride
CID 18793456
3-amino-1-(2-methoxyphenyl)-3-methylbutan-1-one
CID 116581224

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid?
The IUPAC name of 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid (CID 20842227) is 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid.
What is the SMILES notation for 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid?
The canonical SMILES for 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid is COc1ccccc1C(=O)CC(=O)CC(=O)C(=O)O.
What is the InChIKey of 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid?
The InChIKey is LQXNNELHXFSXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O6/c1-19-12-5-3-2-4-9(12)10(15)6-8(14)7-11(16)13(17)18/h2-5H,6-7H2,1H3,(H,17,18).
What are the key properties of 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid?
6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid has a molecular weight of 264.23 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxyphenyl)-2,4,6-trioxohexanoic acid is sourced from PubChem (CID 20842227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).