ethyl 8-fluoro-3-oxooctanoate

C10H17FO3 — CID 9530

IUPACethyl 8-fluoro-3-oxooctanoate
SMILESCCOC(=O)CC(=O)CCCCCF
InChIInChI=1S/C10H17FO3/c1-2-14-10(13)8-9(12)6-4-3-5-7-11/h2-8H2,1H3
InChIKeyLYZYHBFNPRVNND-UHFFFAOYSA-N
MW204.24 g/mol
LogP2.04
Rot. Bonds8

About ethyl 8-fluoro-3-oxooctanoate

ethyl 8-fluoro-3-oxooctanoate (PubChem CID 9530) has the molecular formula C10H17FO3 and a molecular weight of 204.24 g/mol. Its IUPAC name is ethyl 8-fluoro-3-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-fluoro-3-oxooctanoate
PubChem CID9530
Molecular FormulaC10H17FO3
Molecular Weight204.24 g/mol
Exact Mass204.12
IUPAC Nameethyl 8-fluoro-3-oxooctanoate
SMILESCCOC(=O)CC(=O)CCCCCF
InChIInChI=1S/C10H17FO3/c1-2-14-10(13)8-9(12)6-4-3-5-7-11/h2-8H2,1H3
InChIKeyLYZYHBFNPRVNND-UHFFFAOYSA-N
XLogP2.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-3-oxooctanoate?
The IUPAC name of ethyl 8-fluoro-3-oxooctanoate (CID 9530) is ethyl 8-fluoro-3-oxooctanoate.
What is the SMILES notation for ethyl 8-fluoro-3-oxooctanoate?
The canonical SMILES for ethyl 8-fluoro-3-oxooctanoate is CCOC(=O)CC(=O)CCCCCF.
What is the InChIKey of ethyl 8-fluoro-3-oxooctanoate?
The InChIKey is LYZYHBFNPRVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO3/c1-2-14-10(13)8-9(12)6-4-3-5-7-11/h2-8H2,1H3.
What are the key properties of ethyl 8-fluoro-3-oxooctanoate?
ethyl 8-fluoro-3-oxooctanoate has a molecular weight of 204.24 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-3-oxooctanoate is sourced from PubChem (CID 9530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).