2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid

C9H10O5 — CID 115094622

IUPAC2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESCc1ccc(C2OCC(C(=O)O)O2)o1
InChIInChI=1S/C9H10O5/c1-5-2-3-6(13-5)9-12-4-7(14-9)8(10)11/h2-3,7,9H,4H2,1H3,(H,10,11)
InChIKeyXBVKFEBRHMBEQQ-UHFFFAOYSA-N
MW198.17 g/mol
LogP1.09
Rot. Bonds2

About 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid

2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094622) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094622
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid
SMILESCc1ccc(C2OCC(C(=O)O)O2)o1
InChIInChI=1S/C9H10O5/c1-5-2-3-6(13-5)9-12-4-7(14-9)8(10)11/h2-3,7,9H,4H2,1H3,(H,10,11)
InChIKeyXBVKFEBRHMBEQQ-UHFFFAOYSA-N
XLogP1.09
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid (CID 115094622) is 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid is Cc1ccc(C2OCC(C(=O)O)O2)o1.
What is the InChIKey of 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is XBVKFEBRHMBEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-5-2-3-6(13-5)9-12-4-7(14-9)8(10)11/h2-3,7,9H,4H2,1H3,(H,10,11).
What are the key properties of 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid?
2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylfuran-2-yl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).