2-fluoro-4-methylidenepentanedioic acid

C6H7FO4 — CID 87321628

IUPAC2-fluoro-4-methylidenepentanedioic acid
SMILESC=C(CC(F)C(=O)O)C(=O)O
InChIInChI=1S/C6H7FO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2H2,(H,8,9)(H,10,11)
InChIKeyVXVVOUYQYJTKJA-UHFFFAOYSA-N
MW162.12 g/mol
LogP0.44
Rot. Bonds4

About 2-fluoro-4-methylidenepentanedioic acid

2-fluoro-4-methylidenepentanedioic acid (PubChem CID 87321628) has the molecular formula C6H7FO4 and a molecular weight of 162.12 g/mol. Its IUPAC name is 2-fluoro-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name2-fluoro-4-methylidenepentanedioic acid
PubChem CID87321628
Molecular FormulaC6H7FO4
Molecular Weight162.12 g/mol
Exact Mass162.03
IUPAC Name2-fluoro-4-methylidenepentanedioic acid
SMILESC=C(CC(F)C(=O)O)C(=O)O
InChIInChI=1S/C6H7FO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2H2,(H,8,9)(H,10,11)
InChIKeyVXVVOUYQYJTKJA-UHFFFAOYSA-N
XLogP0.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.12
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-fluoro-4-methylidenepentanedioic acid?
The IUPAC name of 2-fluoro-4-methylidenepentanedioic acid (CID 87321628) is 2-fluoro-4-methylidenepentanedioic acid.
What is the SMILES notation for 2-fluoro-4-methylidenepentanedioic acid?
The canonical SMILES for 2-fluoro-4-methylidenepentanedioic acid is C=C(CC(F)C(=O)O)C(=O)O.
What is the InChIKey of 2-fluoro-4-methylidenepentanedioic acid?
The InChIKey is VXVVOUYQYJTKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7FO4/c1-3(5(8)9)2-4(7)6(10)11/h4H,1-2H2,(H,8,9)(H,10,11).
What are the key properties of 2-fluoro-4-methylidenepentanedioic acid?
2-fluoro-4-methylidenepentanedioic acid has a molecular weight of 162.12 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methylidenepentanedioic acid is sourced from PubChem (CID 87321628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).