5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid

C11H14O4 — CID 43620826

IUPAC5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid
SMILESC=CCCOCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C11H14O4/c1-3-4-5-14-7-9-6-8(2)10(15-9)11(12)13/h3,6H,1,4-5,7H2,2H3,(H,12,13)
InChIKeyQTHVCMAUFOUTNE-UHFFFAOYSA-N
MW210.23 g/mol
LogP2.38
Rot. Bonds6

About 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid

5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid (PubChem CID 43620826) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid
PubChem CID43620826
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid
SMILESC=CCCOCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C11H14O4/c1-3-4-5-14-7-9-6-8(2)10(15-9)11(12)13/h3,6H,1,4-5,7H2,2H3,(H,12,13)
InChIKeyQTHVCMAUFOUTNE-UHFFFAOYSA-N
XLogP2.38
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid (CID 43620826) is 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid is C=CCCOCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid?
The InChIKey is QTHVCMAUFOUTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4/c1-3-4-5-14-7-9-6-8(2)10(15-9)11(12)13/h3,6H,1,4-5,7H2,2H3,(H,12,13).
What are the key properties of 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid?
5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(but-3-enoxymethyl)-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 43620826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).