ethyl furan-3-carboxylate;furan-3-carboxylic acid

C12H12O6 — CID 158096971

IUPACethyl furan-3-carboxylate;furan-3-carboxylic acid
SMILESCCOC(=O)c1ccoc1.O=C(O)c1ccoc1
InChIInChI=1S/C7H8O3.C5H4O3/c1-2-10-7(8)6-3-4-9-5-6;6-5(7)4-1-2-8-3-4/h3-5H,2H2,1H3;1-3H,(H,6,7)
InChIKeyFOUBTOFWRNDKRJ-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.43
Rot. Bonds3

About ethyl furan-3-carboxylate;furan-3-carboxylic acid

ethyl furan-3-carboxylate;furan-3-carboxylic acid (PubChem CID 158096971) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is ethyl furan-3-carboxylate;furan-3-carboxylic acid.

Molecular Properties

Compound Nameethyl furan-3-carboxylate;furan-3-carboxylic acid
PubChem CID158096971
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Nameethyl furan-3-carboxylate;furan-3-carboxylic acid
SMILESCCOC(=O)c1ccoc1.O=C(O)c1ccoc1
InChIInChI=1S/C7H8O3.C5H4O3/c1-2-10-7(8)6-3-4-9-5-6;6-5(7)4-1-2-8-3-4/h3-5H,2H2,1H3;1-3H,(H,6,7)
InChIKeyFOUBTOFWRNDKRJ-UHFFFAOYSA-N
XLogP2.43
TPSA89.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(furan-3-yl)benzoate
CID 86071197
ethyl 4-(furan-3-ylmethyl)benzoate
CID 101411930
prop-2-enyl furan-3-carboxylate
CID 45090099
ethyl 3-(furan-3-carbonylamino)benzoate
CID 34142354
3-(1-ethoxyethenyl)furan
CID 19047584
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
4,4,4-trifluorobutyl furan-3-carboxylate
CID 86781454
6-ethoxycarbonylazulene-2-carboxylic acid
CID 90906304
CID 158970570
CID 158970570
(1-propyltetrazol-5-yl)methyl furan-3-carboxylate
CID 55463280
[2-(2,6-dimethylanilino)-2-oxoethyl] furan-3-carboxylate
CID 26984386
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295

Frequently Asked Questions

What is the IUPAC name of ethyl furan-3-carboxylate;furan-3-carboxylic acid?
The IUPAC name of ethyl furan-3-carboxylate;furan-3-carboxylic acid (CID 158096971) is ethyl furan-3-carboxylate;furan-3-carboxylic acid.
What is the SMILES notation for ethyl furan-3-carboxylate;furan-3-carboxylic acid?
The canonical SMILES for ethyl furan-3-carboxylate;furan-3-carboxylic acid is CCOC(=O)c1ccoc1.O=C(O)c1ccoc1.
What is the InChIKey of ethyl furan-3-carboxylate;furan-3-carboxylic acid?
The InChIKey is FOUBTOFWRNDKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3.C5H4O3/c1-2-10-7(8)6-3-4-9-5-6;6-5(7)4-1-2-8-3-4/h3-5H,2H2,1H3;1-3H,(H,6,7).
What are the key properties of ethyl furan-3-carboxylate;furan-3-carboxylic acid?
ethyl furan-3-carboxylate;furan-3-carboxylic acid has a molecular weight of 252.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl furan-3-carboxylate;furan-3-carboxylic acid is sourced from PubChem (CID 158096971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).