5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid

C12H16O5 — CID 170990527

IUPAC5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid
SMILESCCCCOC(=O)CCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H16O5/c1-2-3-8-16-11(13)7-5-9-4-6-10(17-9)12(14)15/h4,6H,2-3,5,7-8H2,1H3,(H,14,15)
InChIKeySWZPQJOSMLLOMB-UHFFFAOYSA-N
MW240.25 g/mol
LogP2.25
Rot. Bonds7

About 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid

5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid (PubChem CID 170990527) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid
PubChem CID170990527
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Name5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid
SMILESCCCCOC(=O)CCc1ccc(C(=O)O)o1
InChIInChI=1S/C12H16O5/c1-2-3-8-16-11(13)7-5-9-4-6-10(17-9)12(14)15/h4,6H,2-3,5,7-8H2,1H3,(H,14,15)
InChIKeySWZPQJOSMLLOMB-UHFFFAOYSA-N
XLogP2.25
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 52.25
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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Related Compounds

5-hexylfuran-2-carboxylic acid
CID 86015959
5-pentadecylfuran-2-carboxylic acid
CID 177129672
butyl 3-(4-chlorophenyl)propanoate
CID 24808099
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
butyl 4-(4-aminophenyl)butanoate
CID 89374601
butyl 3-(3,4-difluorophenyl)propanoate
CID 112727101
butyl 3-(4-sulfamoylphenyl)propanoate
CID 35588023
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-pentanoylfuran-2-carboxylic acid
CID 97034823
butyl 3-(2-ethoxyphenyl)propanoate
CID 113221188
5-(4-phenylbutyl)furan-2-carboxylic acid
CID 86713049
5-(ethoxymethyl)furan-2-carboxylic acid
CID 4682007

Frequently Asked Questions

What is the IUPAC name of 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid?
The IUPAC name of 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid (CID 170990527) is 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid is CCCCOC(=O)CCc1ccc(C(=O)O)o1.
What is the InChIKey of 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid?
The InChIKey is SWZPQJOSMLLOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-3-8-16-11(13)7-5-9-4-6-10(17-9)12(14)15/h4,6H,2-3,5,7-8H2,1H3,(H,14,15).
What are the key properties of 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid?
5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid has a molecular weight of 240.25 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-butoxy-3-oxopropyl)furan-2-carboxylic acid is sourced from PubChem (CID 170990527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).