methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate

C12H17F3O3 — CID 141207077

IUPACmethyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate
SMILESCOC(=O)CCCCC(=C=O)C(CF)(CF)CF
InChIInChI=1S/C12H17F3O3/c1-18-11(17)5-3-2-4-10(6-16)12(7-13,8-14)9-15/h2-5,7-9H2,1H3
InChIKeyMGWKMWBBUYJEGF-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.37
Rot. Bonds9

About methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate

methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate (PubChem CID 141207077) has the molecular formula C12H17F3O3 and a molecular weight of 266.26 g/mol. Its IUPAC name is methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate.

Molecular Properties

Compound Namemethyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate
PubChem CID141207077
Molecular FormulaC12H17F3O3
Molecular Weight266.26 g/mol
Exact Mass266.11
IUPAC Namemethyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate
SMILESCOC(=O)CCCCC(=C=O)C(CF)(CF)CF
InChIInChI=1S/C12H17F3O3/c1-18-11(17)5-3-2-4-10(6-16)12(7-13,8-14)9-15/h2-5,7-9H2,1H3
InChIKeyMGWKMWBBUYJEGF-UHFFFAOYSA-N
XLogP2.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate?
The IUPAC name of methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate (CID 141207077) is methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate.
What is the SMILES notation for methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate?
The canonical SMILES for methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate is COC(=O)CCCCC(=C=O)C(CF)(CF)CF.
What is the InChIKey of methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate?
The InChIKey is MGWKMWBBUYJEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O3/c1-18-11(17)5-3-2-4-10(6-16)12(7-13,8-14)9-15/h2-5,7-9H2,1H3.
What are the key properties of methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate?
methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate has a molecular weight of 266.26 g/mol, XLogP of 2.37, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-7,7-bis(fluoromethyl)-6-(oxomethylidene)octanoate is sourced from PubChem (CID 141207077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).