2-(2-ethylfuran-3-yl)-3-oxopropanoic acid

C9H10O4 — CID 91245997

IUPAC2-(2-ethylfuran-3-yl)-3-oxopropanoic acid
SMILESCCc1occc1C(C=O)C(=O)O
InChIInChI=1S/C9H10O4/c1-2-8-6(3-4-13-8)7(5-10)9(11)12/h3-5,7H,2H2,1H3,(H,11,12)
InChIKeyHYTUNOALJXDDMK-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.21
Rot. Bonds4

About 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid

2-(2-ethylfuran-3-yl)-3-oxopropanoic acid (PubChem CID 91245997) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(2-ethylfuran-3-yl)-3-oxopropanoic acid
PubChem CID91245997
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name2-(2-ethylfuran-3-yl)-3-oxopropanoic acid
SMILESCCc1occc1C(C=O)C(=O)O
InChIInChI=1S/C9H10O4/c1-2-8-6(3-4-13-8)7(5-10)9(11)12/h3-5,7H,2H2,1H3,(H,11,12)
InChIKeyHYTUNOALJXDDMK-UHFFFAOYSA-N
XLogP1.21
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid?
The IUPAC name of 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid (CID 91245997) is 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid.
What is the SMILES notation for 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid?
The canonical SMILES for 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid is CCc1occc1C(C=O)C(=O)O.
What is the InChIKey of 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid?
The InChIKey is HYTUNOALJXDDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-2-8-6(3-4-13-8)7(5-10)9(11)12/h3-5,7H,2H2,1H3,(H,11,12).
What are the key properties of 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid?
2-(2-ethylfuran-3-yl)-3-oxopropanoic acid has a molecular weight of 182.18 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylfuran-3-yl)-3-oxopropanoic acid is sourced from PubChem (CID 91245997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).