4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid

C11H16O4 — CID 45359437

IUPAC4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
SMILESCCCCCC1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyOIUPBOONLQPLQI-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.89
Rot. Bonds5

About 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid

4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid (PubChem CID 45359437) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
PubChem CID45359437
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid
SMILESCCCCCC1OC(=O)C(C)=C1C(=O)O
InChIInChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8H,3-6H2,1-2H3,(H,12,13)
InChIKeyOIUPBOONLQPLQI-UHFFFAOYSA-N
XLogP1.89
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid?
The IUPAC name of 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid (CID 45359437) is 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid.
What is the SMILES notation for 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid?
The canonical SMILES for 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid is CCCCCC1OC(=O)C(C)=C1C(=O)O.
What is the InChIKey of 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid?
The InChIKey is OIUPBOONLQPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-4-5-6-8-9(10(12)13)7(2)11(14)15-8/h8H,3-6H2,1-2H3,(H,12,13).
What are the key properties of 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid?
4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-oxo-2-pentyl-2H-furan-3-carboxylic acid is sourced from PubChem (CID 45359437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).