2-ethenylbutanedioic acid

C6H8O4 — CID 14325576

IUPAC2-ethenylbutanedioic acid
SMILESC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKeyFJZNROVGLPJDEE-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.35
Rot. Bonds4

About 2-ethenylbutanedioic acid

2-ethenylbutanedioic acid (PubChem CID 14325576) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 2-ethenylbutanedioic acid.

Molecular Properties

Compound Name2-ethenylbutanedioic acid
PubChem CID14325576
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name2-ethenylbutanedioic acid
SMILESC=CC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2,4H,1,3H2,(H,7,8)(H,9,10)
InChIKeyFJZNROVGLPJDEE-UHFFFAOYSA-N
XLogP0.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethenylbutanedioic acid?
The IUPAC name of 2-ethenylbutanedioic acid (CID 14325576) is 2-ethenylbutanedioic acid.
What is the SMILES notation for 2-ethenylbutanedioic acid?
The canonical SMILES for 2-ethenylbutanedioic acid is C=CC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethenylbutanedioic acid?
The InChIKey is FJZNROVGLPJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-4(6(9)10)3-5(7)8/h2,4H,1,3H2,(H,7,8)(H,9,10).
What are the key properties of 2-ethenylbutanedioic acid?
2-ethenylbutanedioic acid has a molecular weight of 144.13 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbutanedioic acid is sourced from PubChem (CID 14325576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).