3,3-difluoro-2-oxopent-4-enoic acid;hydrate

C5H6F2O4 — CID 162394402

IUPAC3,3-difluoro-2-oxopent-4-enoic acid;hydrate
SMILESC=CC(F)(F)C(=O)C(=O)O.O
InChIInChI=1S/C5H4F2O3.H2O/c1-2-5(6,7)3(8)4(9)10;/h2H,1H2,(H,9,10);1H2
InChIKeyIRZSRYWTVXOVFL-UHFFFAOYSA-N
MW168.09 g/mol
LogP-0.36
Rot. Bonds3

About 3,3-difluoro-2-oxopent-4-enoic acid;hydrate

3,3-difluoro-2-oxopent-4-enoic acid;hydrate (PubChem CID 162394402) has the molecular formula C5H6F2O4 and a molecular weight of 168.09 g/mol. Its IUPAC name is 3,3-difluoro-2-oxopent-4-enoic acid;hydrate.

Molecular Properties

Compound Name3,3-difluoro-2-oxopent-4-enoic acid;hydrate
PubChem CID162394402
Molecular FormulaC5H6F2O4
Molecular Weight168.09 g/mol
Exact Mass168.02
IUPAC Name3,3-difluoro-2-oxopent-4-enoic acid;hydrate
SMILESC=CC(F)(F)C(=O)C(=O)O.O
InChIInChI=1S/C5H4F2O3.H2O/c1-2-5(6,7)3(8)4(9)10;/h2H,1H2,(H,9,10);1H2
InChIKeyIRZSRYWTVXOVFL-UHFFFAOYSA-N
XLogP-0.36
TPSA85.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.09
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-oxopent-4-enoic acid;hydrate?
The IUPAC name of 3,3-difluoro-2-oxopent-4-enoic acid;hydrate (CID 162394402) is 3,3-difluoro-2-oxopent-4-enoic acid;hydrate.
What is the SMILES notation for 3,3-difluoro-2-oxopent-4-enoic acid;hydrate?
The canonical SMILES for 3,3-difluoro-2-oxopent-4-enoic acid;hydrate is C=CC(F)(F)C(=O)C(=O)O.O.
What is the InChIKey of 3,3-difluoro-2-oxopent-4-enoic acid;hydrate?
The InChIKey is IRZSRYWTVXOVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F2O3.H2O/c1-2-5(6,7)3(8)4(9)10;/h2H,1H2,(H,9,10);1H2.
What are the key properties of 3,3-difluoro-2-oxopent-4-enoic acid;hydrate?
3,3-difluoro-2-oxopent-4-enoic acid;hydrate has a molecular weight of 168.09 g/mol, XLogP of -0.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-oxopent-4-enoic acid;hydrate is sourced from PubChem (CID 162394402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).