3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid

C9H10O6 — CID 89297387

IUPAC3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid
SMILESCOCC1=C(CCC(=O)O)C(=O)OC1=O
InChIInChI=1S/C9H10O6/c1-14-4-6-5(2-3-7(10)11)8(12)15-9(6)13/h2-4H2,1H3,(H,10,11)
InChIKeySAFOXPIMSFLBLO-UHFFFAOYSA-N
MW214.17 g/mol
LogP-0.12
Rot. Bonds5

About 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid

3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid (PubChem CID 89297387) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid
PubChem CID89297387
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid
SMILESCOCC1=C(CCC(=O)O)C(=O)OC1=O
InChIInChI=1S/C9H10O6/c1-14-4-6-5(2-3-7(10)11)8(12)15-9(6)13/h2-4H2,1H3,(H,10,11)
InChIKeySAFOXPIMSFLBLO-UHFFFAOYSA-N
XLogP-0.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
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 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid?
The IUPAC name of 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid (CID 89297387) is 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid?
The canonical SMILES for 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid is COCC1=C(CCC(=O)O)C(=O)OC1=O.
What is the InChIKey of 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid?
The InChIKey is SAFOXPIMSFLBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-14-4-6-5(2-3-7(10)11)8(12)15-9(6)13/h2-4H2,1H3,(H,10,11).
What are the key properties of 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid?
3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid has a molecular weight of 214.17 g/mol, XLogP of -0.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methoxymethyl)-2,5-dioxofuran-3-yl]propanoic acid is sourced from PubChem (CID 89297387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).