2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid

C8H9FO4 — CID 118512095

IUPAC2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid
SMILESC=CCC(C(=O)O)C(=CF)C(=O)O
InChIInChI=1S/C8H9FO4/c1-2-3-5(7(10)11)6(4-9)8(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13)
InChIKeySZTDRHFXFILGJX-UHFFFAOYSA-N
MW188.15 g/mol
LogP1.20
Rot. Bonds5

About 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid

2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid (PubChem CID 118512095) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid
PubChem CID118512095
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Name2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid
SMILESC=CCC(C(=O)O)C(=CF)C(=O)O
InChIInChI=1S/C8H9FO4/c1-2-3-5(7(10)11)6(4-9)8(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13)
InChIKeySZTDRHFXFILGJX-UHFFFAOYSA-N
XLogP1.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.15
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid?
The IUPAC name of 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid (CID 118512095) is 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid.
What is the SMILES notation for 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid?
The canonical SMILES for 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid is C=CCC(C(=O)O)C(=CF)C(=O)O.
What is the InChIKey of 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid?
The InChIKey is SZTDRHFXFILGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO4/c1-2-3-5(7(10)11)6(4-9)8(12)13/h2,4-5H,1,3H2,(H,10,11)(H,12,13).
What are the key properties of 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid?
2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid has a molecular weight of 188.15 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethylidene)-3-prop-2-enylbutanedioic acid is sourced from PubChem (CID 118512095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).