ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate

C11H18F2O4 — CID 155022734

IUPACethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate
SMILESCCOCCCC(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C11H18F2O4/c1-3-16-7-5-6-8(9(14)10(12)13)11(15)17-4-2/h8,10H,3-7H2,1-2H3
InChIKeyGLJKHDSBADMOPC-UHFFFAOYSA-N
MW252.26 g/mol
LogP1.82
Rot. Bonds9

About ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate

ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate (PubChem CID 155022734) has the molecular formula C11H18F2O4 and a molecular weight of 252.26 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate
PubChem CID155022734
Molecular FormulaC11H18F2O4
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Nameethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate
SMILESCCOCCCC(C(=O)OCC)C(=O)C(F)F
InChIInChI=1S/C11H18F2O4/c1-3-16-7-5-6-8(9(14)10(12)13)11(15)17-4-2/h8,10H,3-7H2,1-2H3
InChIKeyGLJKHDSBADMOPC-UHFFFAOYSA-N
XLogP1.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-(2,2-difluoroacetyl)-5-ethoxypentanoate?
The IUPAC name of ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate (CID 155022734) is ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate.
What is the SMILES notation for ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate?
The canonical SMILES for ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate is CCOCCCC(C(=O)OCC)C(=O)C(F)F.
What is the InChIKey of ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate?
The InChIKey is GLJKHDSBADMOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2O4/c1-3-16-7-5-6-8(9(14)10(12)13)11(15)17-4-2/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate?
ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate has a molecular weight of 252.26 g/mol, XLogP of 1.82, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroacetyl)-5-ethoxypentanoate is sourced from PubChem (CID 155022734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).