2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid

C8H9FO4 — CID 118512097

IUPAC2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid
SMILESC=CC(F)C(C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C8H9FO4/c1-3-5(9)6(8(12)13)4(2)7(10)11/h3,5-6H,1-2H2,(H,10,11)(H,12,13)
InChIKeyNWJWSQNKHWSCRH-UHFFFAOYSA-N
MW188.15 g/mol
LogP0.85
Rot. Bonds5

About 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid

2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid (PubChem CID 118512097) has the molecular formula C8H9FO4 and a molecular weight of 188.15 g/mol. Its IUPAC name is 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid
PubChem CID118512097
Molecular FormulaC8H9FO4
Molecular Weight188.15 g/mol
Exact Mass188.05
IUPAC Name2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid
SMILESC=CC(F)C(C(=C)C(=O)O)C(=O)O
InChIInChI=1S/C8H9FO4/c1-3-5(9)6(8(12)13)4(2)7(10)11/h3,5-6H,1-2H2,(H,10,11)(H,12,13)
InChIKeyNWJWSQNKHWSCRH-UHFFFAOYSA-N
XLogP0.85
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 ≤ 50.85
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-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid (CID 118512097) is 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid is C=CC(F)C(C(=C)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid?
The InChIKey is NWJWSQNKHWSCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FO4/c1-3-5(9)6(8(12)13)4(2)7(10)11/h3,5-6H,1-2H2,(H,10,11)(H,12,13).
What are the key properties of 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid?
2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid has a molecular weight of 188.15 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoroprop-2-enyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 118512097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).