3,3-difluoro-2-oxohex-5-enoic acid

C6H6F2O3 — CID 10374761

IUPAC3,3-difluoro-2-oxohex-5-enoic acid
SMILESC=CCC(F)(F)C(=O)C(=O)O
InChIInChI=1S/C6H6F2O3/c1-2-3-6(7,8)4(9)5(10)11/h2H,1,3H2,(H,10,11)
InChIKeyZMPVLAGKAVQWGJ-UHFFFAOYSA-N
MW164.11 g/mol
LogP0.85
Rot. Bonds4

About 3,3-difluoro-2-oxohex-5-enoic acid

3,3-difluoro-2-oxohex-5-enoic acid (PubChem CID 10374761) has the molecular formula C6H6F2O3 and a molecular weight of 164.11 g/mol. Its IUPAC name is 3,3-difluoro-2-oxohex-5-enoic acid.

Molecular Properties

Compound Name3,3-difluoro-2-oxohex-5-enoic acid
PubChem CID10374761
Molecular FormulaC6H6F2O3
Molecular Weight164.11 g/mol
Exact Mass164.03
IUPAC Name3,3-difluoro-2-oxohex-5-enoic acid
SMILESC=CCC(F)(F)C(=O)C(=O)O
InChIInChI=1S/C6H6F2O3/c1-2-3-6(7,8)4(9)5(10)11/h2H,1,3H2,(H,10,11)
InChIKeyZMPVLAGKAVQWGJ-UHFFFAOYSA-N
XLogP0.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.11
LogP ≤ 50.85
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'}

Analyze 3,3-difluoro-2-oxohex-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Oxohex-5-enoic acid
CID 54321116
2,2-Difluoro-5-hexenoic acid
CID 11535590
3,3-Difluorohex-5-enoic acid
CID 17803248
Fluoro 3,3-difluoro-2-oxohex-5-enoate
CID 88624347
3,3-Difluoro-2-oxopent-4-enoic acid
CID 89921763
2,2,3,3,4,4-Hexafluorohex-5-enoic acid
CID 139827298
2-Oxo-4-(trifluoromethyl)pent-4-enoic acid
CID 139596705
3,3-Difluoro-2-oxopent-4-enoic acid hydrate
CID 162394402
3,3-Difluoro-2-oxohex-5-enoic acid hydrate
CID 168267210

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-oxohex-5-enoic acid?
The IUPAC name of 3,3-difluoro-2-oxohex-5-enoic acid (CID 10374761) is 3,3-difluoro-2-oxohex-5-enoic acid.
What is the SMILES notation for 3,3-difluoro-2-oxohex-5-enoic acid?
The canonical SMILES for 3,3-difluoro-2-oxohex-5-enoic acid is C=CCC(F)(F)C(=O)C(=O)O.
What is the InChIKey of 3,3-difluoro-2-oxohex-5-enoic acid?
The InChIKey is ZMPVLAGKAVQWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2O3/c1-2-3-6(7,8)4(9)5(10)11/h2H,1,3H2,(H,10,11).
What are the key properties of 3,3-difluoro-2-oxohex-5-enoic acid?
3,3-difluoro-2-oxohex-5-enoic acid has a molecular weight of 164.11 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-oxohex-5-enoic acid is sourced from PubChem (CID 10374761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).