CID 118525431

C6H8F2NaO3 — CID 118525431

IUPAC—
SMILESCCOC(=O)CC(=O)C(F)F.[Na]
InChIInChI=1S/C6H8F2O3.Na/c1-2-11-5(10)3-4(9)6(7)8;/h6H,2-3H2,1H3;
InChIKeyJQGRBKOYVKLVMS-UHFFFAOYSA-N
MW189.11 g/mol
LogP0.39
Rot. Bonds4

About CID 118525431

CID 118525431 (PubChem CID 118525431) has the molecular formula C6H8F2NaO3 and a molecular weight of 189.11 g/mol.

Molecular Properties

Compound NameCID 118525431
PubChem CID118525431
Molecular FormulaC6H8F2NaO3
Molecular Weight189.11 g/mol
Exact Mass189.03
IUPAC Name—
SMILESCCOC(=O)CC(=O)C(F)F.[Na]
InChIInChI=1S/C6H8F2O3.Na/c1-2-11-5(10)3-4(9)6(7)8;/h6H,2-3H2,1H3;
InChIKeyJQGRBKOYVKLVMS-UHFFFAOYSA-N
XLogP0.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.11
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,6-difluoro-3,5-dioxohexanoate
CID 141484387
methyl 4,4-difluoro-3-oxobutanoate
CID 13179258
ethyl (4S)-4-methyl-3-oxohexanoate
CID 58970620
ethyl (4S)-4,5-dimethyl-3-oxohexanoate
CID 118282267
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 4-methyl-3,5-dioxoheptanoate
CID 169440232
2,2-difluoroacetic acid;ethyl 2-fluoroacetate
CID 174837153
ethyl 2-[(2,2-difluoroacetyl)amino]acetate
CID 103514329
ethyl 4,6-dimethyl-3-oxoheptanoate
CID 174479071
butane;diethyl propanedioate
CID 87110467
potassium;diethyl propanedioate;sulfanide
CID 159289328

Frequently Asked Questions

What is the IUPAC name of CID 118525431?
The IUPAC name of CID 118525431 (CID 118525431) is not available.
What is the SMILES notation for CID 118525431?
The canonical SMILES for CID 118525431 is CCOC(=O)CC(=O)C(F)F.[Na].
What is the InChIKey of CID 118525431?
The InChIKey is JQGRBKOYVKLVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O3.Na/c1-2-11-5(10)3-4(9)6(7)8;/h6H,2-3H2,1H3;.
What are the key properties of CID 118525431?
CID 118525431 has a molecular weight of 189.11 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 118525431 is sourced from PubChem (CID 118525431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).