3-(but-2-enoxymethyl)furan-2-carboxylic acid

C10H12O4 — CID 76938194

IUPAC3-(but-2-enoxymethyl)furan-2-carboxylic acid
SMILESCC=CCOCc1ccoc1C(=O)O
InChIInChI=1S/C10H12O4/c1-2-3-5-13-7-8-4-6-14-9(8)10(11)12/h2-4,6H,5,7H2,1H3,(H,11,12)
InChIKeyPCQNTWQMGTXQSQ-UHFFFAOYSA-N
MW196.20 g/mol
LogP2.07
Rot. Bonds5

About 3-(but-2-enoxymethyl)furan-2-carboxylic acid

3-(but-2-enoxymethyl)furan-2-carboxylic acid (PubChem CID 76938194) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-(but-2-enoxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name3-(but-2-enoxymethyl)furan-2-carboxylic acid
PubChem CID76938194
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-(but-2-enoxymethyl)furan-2-carboxylic acid
SMILESCC=CCOCc1ccoc1C(=O)O
InChIInChI=1S/C10H12O4/c1-2-3-5-13-7-8-4-6-14-9(8)10(11)12/h2-4,6H,5,7H2,1H3,(H,11,12)
InChIKeyPCQNTWQMGTXQSQ-UHFFFAOYSA-N
XLogP2.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 52.07
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 3-(but-2-enoxymethyl)furan-2-carboxylic acid?
The IUPAC name of 3-(but-2-enoxymethyl)furan-2-carboxylic acid (CID 76938194) is 3-(but-2-enoxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 3-(but-2-enoxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 3-(but-2-enoxymethyl)furan-2-carboxylic acid is CC=CCOCc1ccoc1C(=O)O.
What is the InChIKey of 3-(but-2-enoxymethyl)furan-2-carboxylic acid?
The InChIKey is PCQNTWQMGTXQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-2-3-5-13-7-8-4-6-14-9(8)10(11)12/h2-4,6H,5,7H2,1H3,(H,11,12).
What are the key properties of 3-(but-2-enoxymethyl)furan-2-carboxylic acid?
3-(but-2-enoxymethyl)furan-2-carboxylic acid has a molecular weight of 196.20 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 76938194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).