ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate

C7H10F2N2O4 — CID 177343423

IUPACethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate
SMILESCCOC(=O)C(=NO)C(=NO)C(C)(F)F
InChIInChI=1S/C7H10F2N2O4/c1-3-15-6(12)4(10-13)5(11-14)7(2,8)9/h13-14H,3H2,1-2H3
InChIKeyGIGLLTJENXSHKL-UHFFFAOYSA-N
MW224.16 g/mol
LogP0.87
Rot. Bonds4

About ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate

ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate (PubChem CID 177343423) has the molecular formula C7H10F2N2O4 and a molecular weight of 224.16 g/mol. Its IUPAC name is ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate
PubChem CID177343423
Molecular FormulaC7H10F2N2O4
Molecular Weight224.16 g/mol
Exact Mass224.06
IUPAC Nameethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate
SMILESCCOC(=O)C(=NO)C(=NO)C(C)(F)F
InChIInChI=1S/C7H10F2N2O4/c1-3-15-6(12)4(10-13)5(11-14)7(2,8)9/h13-14H,3H2,1-2H3
InChIKeyGIGLLTJENXSHKL-UHFFFAOYSA-N
XLogP0.87
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.16
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2E)-3,3,3-trifluoro-2-hydroxyiminopropanoate
CID 46222834
acetic acid;diethyl 2-hydroxyiminopropanedioate
CID 6400145
ethyl (2Z)-2-hydroxyimino-3-methylbut-3-enoate
CID 134961994
ethyl 3-fluoro-3-methyl-2-oxobutanoate
CID 10511185
diethyl 2-methyliminopropanedioate
CID 86205419
ethyl 2-hydroxyiminopropanoate
CID 6399798
ethyl (2E)-2-amino-2-hydroxyiminoacetate
CID 6411350
ethyl 2-oxo-2-(1,1,1-trifluoropropan-2-ylamino)acetate
CID 155330526
ethyl (2E)-2-hydroxyimino-5,5-dimethylhexanoate
CID 18370813
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
CID 159370772
CID 159370772
ethyl 3-bromo-3,3-difluoro-2-oxopropanoate
CID 122363843

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate?
The IUPAC name of ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate (CID 177343423) is ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate.
What is the SMILES notation for ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate?
The canonical SMILES for ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate is CCOC(=O)C(=NO)C(=NO)C(C)(F)F.
What is the InChIKey of ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate?
The InChIKey is GIGLLTJENXSHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2O4/c1-3-15-6(12)4(10-13)5(11-14)7(2,8)9/h13-14H,3H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate?
ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate has a molecular weight of 224.16 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-2,3-bis(hydroxyimino)pentanoate is sourced from PubChem (CID 177343423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).