2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

C8H8O6 — CID 87969214

IUPAC2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCC1=C(CC(O)C(=O)O)C(=O)OC1=O
InChIInChI=1S/C8H8O6/c1-3-4(2-5(9)6(10)11)8(13)14-7(3)12/h5,9H,2H2,1H3,(H,10,11)
InChIKeyRNMKFNCBNCIKIG-UHFFFAOYSA-N
MW200.15 g/mol
LogP-0.78
Rot. Bonds3

About 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid

2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid (PubChem CID 87969214) has the molecular formula C8H8O6 and a molecular weight of 200.15 g/mol. Its IUPAC name is 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid.

Molecular Properties

Compound Name2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
PubChem CID87969214
Molecular FormulaC8H8O6
Molecular Weight200.15 g/mol
Exact Mass200.03
IUPAC Name2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
SMILESCC1=C(CC(O)C(=O)O)C(=O)OC1=O
InChIInChI=1S/C8H8O6/c1-3-4(2-5(9)6(10)11)8(13)14-7(3)12/h5,9H,2H2,1H3,(H,10,11)
InChIKeyRNMKFNCBNCIKIG-UHFFFAOYSA-N
XLogP-0.78
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.15
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The IUPAC name of 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid (CID 87969214) is 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid.
What is the SMILES notation for 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The canonical SMILES for 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid is CC1=C(CC(O)C(=O)O)C(=O)OC1=O.
What is the InChIKey of 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
The InChIKey is RNMKFNCBNCIKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O6/c1-3-4(2-5(9)6(10)11)8(13)14-7(3)12/h5,9H,2H2,1H3,(H,10,11).
What are the key properties of 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid?
2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid has a molecular weight of 200.15 g/mol, XLogP of -0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid is sourced from PubChem (CID 87969214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).