3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid

C13H20O5 — CID 106446601

IUPAC3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid
SMILESCc1cc(COCCOCC(C)C)oc1C(=O)O
InChIInChI=1S/C13H20O5/c1-9(2)7-16-4-5-17-8-11-6-10(3)12(18-11)13(14)15/h6,9H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKeyUAIXAIIRRJSWDM-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.48
Rot. Bonds8

About 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid

3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid (PubChem CID 106446601) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid
PubChem CID106446601
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Name3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid
SMILESCc1cc(COCCOCC(C)C)oc1C(=O)O
InChIInChI=1S/C13H20O5/c1-9(2)7-16-4-5-17-8-11-6-10(3)12(18-11)13(14)15/h6,9H,4-5,7-8H2,1-3H3,(H,14,15)
InChIKeyUAIXAIIRRJSWDM-UHFFFAOYSA-N
XLogP2.48
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid?
The IUPAC name of 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid (CID 106446601) is 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid is Cc1cc(COCCOCC(C)C)oc1C(=O)O.
What is the InChIKey of 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid?
The InChIKey is UAIXAIIRRJSWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5/c1-9(2)7-16-4-5-17-8-11-6-10(3)12(18-11)13(14)15/h6,9H,4-5,7-8H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid?
3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-(2-methylpropoxy)ethoxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 106446601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).