2-(furan-2-yl)propanedioic acid

C7H6O5 — CID 19790856

IUPAC2-(furan-2-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccco1
InChIInChI=1S/C7H6O5/c8-6(9)5(7(10)11)4-2-1-3-12-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKeyJQIYZCAQCVWAQF-UHFFFAOYSA-N
MW170.12 g/mol
LogP0.53
Rot. Bonds3

About 2-(furan-2-yl)propanedioic acid

2-(furan-2-yl)propanedioic acid (PubChem CID 19790856) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-(furan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(furan-2-yl)propanedioic acid
PubChem CID19790856
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name2-(furan-2-yl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccco1
InChIInChI=1S/C7H6O5/c8-6(9)5(7(10)11)4-2-1-3-12-4/h1-3,5H,(H,8,9)(H,10,11)
InChIKeyJQIYZCAQCVWAQF-UHFFFAOYSA-N
XLogP0.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(furan-2-yl)pentane-2,4-dione
CID 12548240
(2R)-2-(furan-2-yl)butanedioic acid
CID 919498
2-(furan-2-yl)-3-sulfanylpropanoic acid
CID 117241167
2-(furan-2-yl)-3,3-dimethylbutanoic acid
CID 83817123
2,3-bis(furan-2-yl)propanoic acid
CID 151762874
(2R,3R)-3-(furan-2-yl)-3-hydroxy-2-phenylpropanoic acid
CID 3088964
(3S)-3-(furan-2-yl)-3-hydroxypropanoic acid
CID 69050344
2,2-bis(furan-2-yl)acetyl chloride
CID 87723454
N-[1-(furan-2-yl)ethyl]acetamide
CID 22460009
2-(furan-2-yl)-2-hydroxyacetate
CID 4549959
2-(furan-2-yl)-4-oxo-4-phenylbutanoic acid
CID 12615241
(3R)-3-amino-3-(furan-2-yl)propanoic acid;hydrochloride
CID 155903198

Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-yl)propanedioic acid?
The IUPAC name of 2-(furan-2-yl)propanedioic acid (CID 19790856) is 2-(furan-2-yl)propanedioic acid.
What is the SMILES notation for 2-(furan-2-yl)propanedioic acid?
The canonical SMILES for 2-(furan-2-yl)propanedioic acid is O=C(O)C(C(=O)O)c1ccco1.
What is the InChIKey of 2-(furan-2-yl)propanedioic acid?
The InChIKey is JQIYZCAQCVWAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-6(9)5(7(10)11)4-2-1-3-12-4/h1-3,5H,(H,8,9)(H,10,11).
What are the key properties of 2-(furan-2-yl)propanedioic acid?
2-(furan-2-yl)propanedioic acid has a molecular weight of 170.12 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-yl)propanedioic acid is sourced from PubChem (CID 19790856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).