ethyl 4,4-difluoro-9-oxodecanoate

C12H20F2O3 — CID 10332335

IUPACethyl 4,4-difluoro-9-oxodecanoate
SMILESCCOC(=O)CCC(F)(F)CCCCC(C)=O
InChIInChI=1S/C12H20F2O3/c1-3-17-11(16)7-9-12(13,14)8-5-4-6-10(2)15/h3-9H2,1-2H3
InChIKeyIPPXAKLAZYAUGY-UHFFFAOYSA-N
MW250.28 g/mol
LogP3.11
Rot. Bonds9

About ethyl 4,4-difluoro-9-oxodecanoate

ethyl 4,4-difluoro-9-oxodecanoate (PubChem CID 10332335) has the molecular formula C12H20F2O3 and a molecular weight of 250.28 g/mol. Its IUPAC name is ethyl 4,4-difluoro-9-oxodecanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-9-oxodecanoate
PubChem CID10332335
Molecular FormulaC12H20F2O3
Molecular Weight250.28 g/mol
Exact Mass250.14
IUPAC Nameethyl 4,4-difluoro-9-oxodecanoate
SMILESCCOC(=O)CCC(F)(F)CCCCC(C)=O
InChIInChI=1S/C12H20F2O3/c1-3-17-11(16)7-9-12(13,14)8-5-4-6-10(2)15/h3-9H2,1-2H3
InChIKeyIPPXAKLAZYAUGY-UHFFFAOYSA-N
XLogP3.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-9-oxodecanoate?
The IUPAC name of ethyl 4,4-difluoro-9-oxodecanoate (CID 10332335) is ethyl 4,4-difluoro-9-oxodecanoate.
What is the SMILES notation for ethyl 4,4-difluoro-9-oxodecanoate?
The canonical SMILES for ethyl 4,4-difluoro-9-oxodecanoate is CCOC(=O)CCC(F)(F)CCCCC(C)=O.
What is the InChIKey of ethyl 4,4-difluoro-9-oxodecanoate?
The InChIKey is IPPXAKLAZYAUGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2O3/c1-3-17-11(16)7-9-12(13,14)8-5-4-6-10(2)15/h3-9H2,1-2H3.
What are the key properties of ethyl 4,4-difluoro-9-oxodecanoate?
ethyl 4,4-difluoro-9-oxodecanoate has a molecular weight of 250.28 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-9-oxodecanoate is sourced from PubChem (CID 10332335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).