3-ethylfuran-2-carboxylate

C7H7O3- — CID 21225471

IUPAC3-ethylfuran-2-carboxylate
SMILESCCc1ccoc1C(=O)[O-]
InChIInChI=1S/C7H8O3/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1
InChIKeyQFTPOFZMJXKRRR-UHFFFAOYSA-M
MW139.13 g/mol
LogP0.21
Rot. Bonds2

About 3-ethylfuran-2-carboxylate

3-ethylfuran-2-carboxylate (PubChem CID 21225471) has the molecular formula C7H7O3- and a molecular weight of 139.13 g/mol. Its IUPAC name is 3-ethylfuran-2-carboxylate.

Molecular Properties

Compound Name3-ethylfuran-2-carboxylate
PubChem CID21225471
Molecular FormulaC7H7O3-
Molecular Weight139.13 g/mol
Exact Mass139.04
IUPAC Name3-ethylfuran-2-carboxylate
SMILESCCc1ccoc1C(=O)[O-]
InChIInChI=1S/C7H8O3/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1
InChIKeyQFTPOFZMJXKRRR-UHFFFAOYSA-M
XLogP0.21
TPSA53.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.13
LogP ≤ 50.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylfuran-2-carboxylate?
The IUPAC name of 3-ethylfuran-2-carboxylate (CID 21225471) is 3-ethylfuran-2-carboxylate.
What is the SMILES notation for 3-ethylfuran-2-carboxylate?
The canonical SMILES for 3-ethylfuran-2-carboxylate is CCc1ccoc1C(=O)[O-].
What is the InChIKey of 3-ethylfuran-2-carboxylate?
The InChIKey is QFTPOFZMJXKRRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H8O3/c1-2-5-3-4-10-6(5)7(8)9/h3-4H,2H2,1H3,(H,8,9)/p-1.
What are the key properties of 3-ethylfuran-2-carboxylate?
3-ethylfuran-2-carboxylate has a molecular weight of 139.13 g/mol, XLogP of 0.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylfuran-2-carboxylate is sourced from PubChem (CID 21225471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).