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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Related Compounds

methyl acetate;2-(5-methylfuran-2-yl)-1,3-dioxolane
CID 143076572
(2S,3S)-2-(5-methylfuran-2-yl)-5-oxooxolane-3-carboxylic acid
CID 97034978
(3S,4R)-4-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 129369635
3-(5-methylfuran-2-yl)piperazine-2-carboxylic acid
CID 116829420
5-(5-methylfuran-2-yl)pyrrolidine-3-carboxylic acid
CID 112546391
2-[3-(5-methylfuran-2-yl)morpholine-4-carbonyl]cyclobutane-1-carboxylic acid
CID 120976917
(2R,4R)-4-(5-methylfuran-2-yl)-1,3-thiazolidine-2-carboxylic acid
CID 93020096
2-[4-(5-methylfuran-2-yl)-2-oxoimidazolidin-1-yl]propanoic acid
CID 116979642
(2R,5S)-5-[methyl-[(5-methylfuran-2-yl)methyl]carbamoyl]oxolane-2-carboxylic acid
CID 102944233
2-[(2-hydroxyphenyl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094671
(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
CID 68999663
3-(5-methylfuran-2-yl)cyclohexene-1-carboxylic acid
CID 122401965

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).