5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid

C12H18O4 — CID 62275146

IUPAC5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid
SMILESCCCCCOCc1cc(C(=O)O)oc1C
InChIInChI=1S/C12H18O4/c1-3-4-5-6-15-8-10-7-11(12(13)14)16-9(10)2/h7H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyOWKWYAHVTFPESE-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.99
Rot. Bonds7

About 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid

5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid (PubChem CID 62275146) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid
PubChem CID62275146
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid
SMILESCCCCCOCc1cc(C(=O)O)oc1C
InChIInChI=1S/C12H18O4/c1-3-4-5-6-15-8-10-7-11(12(13)14)16-9(10)2/h7H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyOWKWYAHVTFPESE-UHFFFAOYSA-N
XLogP2.99
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.99
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 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid (CID 62275146) is 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid is CCCCCOCc1cc(C(=O)O)oc1C.
What is the InChIKey of 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid?
The InChIKey is OWKWYAHVTFPESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-4-5-6-15-8-10-7-11(12(13)14)16-9(10)2/h7H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid?
5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid has a molecular weight of 226.27 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-(pentoxymethyl)furan-2-carboxylic acid is sourced from PubChem (CID 62275146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).