ethyl 3,4-difluoro-2-oxohex-5-enoate

C8H10F2O3 — CID 175018827

IUPACethyl 3,4-difluoro-2-oxohex-5-enoate
SMILESC=CC(F)C(F)C(=O)C(=O)OCC
InChIInChI=1S/C8H10F2O3/c1-3-5(9)6(10)7(11)8(12)13-4-2/h3,5-6H,1,4H2,2H3
InChIKeyKLQXOYDRGHADCE-UHFFFAOYSA-N
MW192.16 g/mol
LogP0.98
Rot. Bonds5

About ethyl 3,4-difluoro-2-oxohex-5-enoate

ethyl 3,4-difluoro-2-oxohex-5-enoate (PubChem CID 175018827) has the molecular formula C8H10F2O3 and a molecular weight of 192.16 g/mol. Its IUPAC name is ethyl 3,4-difluoro-2-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl 3,4-difluoro-2-oxohex-5-enoate
PubChem CID175018827
Molecular FormulaC8H10F2O3
Molecular Weight192.16 g/mol
Exact Mass192.06
IUPAC Nameethyl 3,4-difluoro-2-oxohex-5-enoate
SMILESC=CC(F)C(F)C(=O)C(=O)OCC
InChIInChI=1S/C8H10F2O3/c1-3-5(9)6(10)7(11)8(12)13-4-2/h3,5-6H,1,4H2,2H3
InChIKeyKLQXOYDRGHADCE-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.16
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl 3,4-difluoro-2-oxohex-5-enoate?
The IUPAC name of ethyl 3,4-difluoro-2-oxohex-5-enoate (CID 175018827) is ethyl 3,4-difluoro-2-oxohex-5-enoate.
What is the SMILES notation for ethyl 3,4-difluoro-2-oxohex-5-enoate?
The canonical SMILES for ethyl 3,4-difluoro-2-oxohex-5-enoate is C=CC(F)C(F)C(=O)C(=O)OCC.
What is the InChIKey of ethyl 3,4-difluoro-2-oxohex-5-enoate?
The InChIKey is KLQXOYDRGHADCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F2O3/c1-3-5(9)6(10)7(11)8(12)13-4-2/h3,5-6H,1,4H2,2H3.
What are the key properties of ethyl 3,4-difluoro-2-oxohex-5-enoate?
ethyl 3,4-difluoro-2-oxohex-5-enoate has a molecular weight of 192.16 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-difluoro-2-oxohex-5-enoate is sourced from PubChem (CID 175018827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).