2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid

C10H12O5 — CID 70424199

IUPAC2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid
SMILESCCC1(C=CC(=O)O)OC=CC1C(=O)O
InChIInChI=1S/C10H12O5/c1-2-10(5-3-8(11)12)7(9(13)14)4-6-15-10/h3-7H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyQYQSABBOGNWMSX-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.02
Rot. Bonds4

About 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid

2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid (PubChem CID 70424199) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid
PubChem CID70424199
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid
SMILESCCC1(C=CC(=O)O)OC=CC1C(=O)O
InChIInChI=1S/C10H12O5/c1-2-10(5-3-8(11)12)7(9(13)14)4-6-15-10/h3-7H,2H2,1H3,(H,11,12)(H,13,14)
InChIKeyQYQSABBOGNWMSX-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid?
The IUPAC name of 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid (CID 70424199) is 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid.
What is the SMILES notation for 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid?
The canonical SMILES for 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid is CCC1(C=CC(=O)O)OC=CC1C(=O)O.
What is the InChIKey of 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid?
The InChIKey is QYQSABBOGNWMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-10(5-3-8(11)12)7(9(13)14)4-6-15-10/h3-7H,2H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid?
2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyethenyl)-2-ethyl-3H-furan-3-carboxylic acid is sourced from PubChem (CID 70424199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).