5-(hydroxymethyl)furan-3-carboxylic acid

C6H6O4 — CID 15422126

IUPAC5-(hydroxymethyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(CO)c1
InChIInChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)
InChIKeyZEACFIAQNKKVPN-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.47
Rot. Bonds2

About 5-(hydroxymethyl)furan-3-carboxylic acid

5-(hydroxymethyl)furan-3-carboxylic acid (PubChem CID 15422126) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 5-(hydroxymethyl)furan-3-carboxylic acid.

Molecular Properties

Compound Name5-(hydroxymethyl)furan-3-carboxylic acid
PubChem CID15422126
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name5-(hydroxymethyl)furan-3-carboxylic acid
SMILESO=C(O)c1coc(CO)c1
InChIInChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9)
InChIKeyZEACFIAQNKKVPN-UHFFFAOYSA-N
XLogP0.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-methylpropyl)furan-3-carboxylic acid
CID 127020960
5-(pyrrolidin-1-ylmethyl)furan-3-carboxylic acid
CID 62267284
5-[(4-fluorophenyl)methyl]furan-3-carboxylic acid;hydrobromide
CID 69141100
5-(4-hydroxybutan-2-ylsulfanylmethyl)furan-3-carboxylic acid
CID 66104367
5-[(3,3-dimethylbutan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104827778
5-[[methyl(pentan-3-yl)amino]methyl]furan-3-carboxylic acid
CID 62268700
5-[(3,5-dichlorophenoxy)methyl]furan-3-carboxylic acid
CID 55055887
5-[[ethyl(propan-2-yl)amino]methyl]furan-3-carboxylic acid
CID 62267286
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]furan-3-carboxylic acid
CID 55053671
5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]furan-3-carboxylic acid
CID 112626150
5-[(morpholin-4-ylamino)methyl]furan-3-carboxylic acid
CID 104609285
5-[[methyl(2-methylsulfanylethyl)amino]methyl]furan-3-carboxylic acid
CID 112661456

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)furan-3-carboxylic acid?
The IUPAC name of 5-(hydroxymethyl)furan-3-carboxylic acid (CID 15422126) is 5-(hydroxymethyl)furan-3-carboxylic acid.
What is the SMILES notation for 5-(hydroxymethyl)furan-3-carboxylic acid?
The canonical SMILES for 5-(hydroxymethyl)furan-3-carboxylic acid is O=C(O)c1coc(CO)c1.
What is the InChIKey of 5-(hydroxymethyl)furan-3-carboxylic acid?
The InChIKey is ZEACFIAQNKKVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c7-2-5-1-4(3-10-5)6(8)9/h1,3,7H,2H2,(H,8,9).
What are the key properties of 5-(hydroxymethyl)furan-3-carboxylic acid?
5-(hydroxymethyl)furan-3-carboxylic acid has a molecular weight of 142.11 g/mol, XLogP of 0.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)furan-3-carboxylic acid is sourced from PubChem (CID 15422126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).