ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate

C10H14F2O4 — CID 54133003

IUPACethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(C)(F)F
InChIInChI=1S/C10H14F2O4/c1-4-15-6-7(9(14)16-5-2)8(13)10(3,11)12/h6H,4-5H2,1-3H3
InChIKeyNVRKDLVHCDIOOH-UHFFFAOYSA-N
MW236.21 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate

ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate (PubChem CID 54133003) has the molecular formula C10H14F2O4 and a molecular weight of 236.21 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate
PubChem CID54133003
Molecular FormulaC10H14F2O4
Molecular Weight236.21 g/mol
Exact Mass236.09
IUPAC Nameethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate
SMILESCCOC=C(C(=O)OCC)C(=O)C(C)(F)F
InChIInChI=1S/C10H14F2O4/c1-4-15-6-7(9(14)16-5-2)8(13)10(3,11)12/h6H,4-5H2,1-3H3
InChIKeyNVRKDLVHCDIOOH-UHFFFAOYSA-N
XLogP1.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.21
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate (CID 54133003) is ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate is CCOC=C(C(=O)OCC)C(=O)C(C)(F)F.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate?
The InChIKey is NVRKDLVHCDIOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O4/c1-4-15-6-7(9(14)16-5-2)8(13)10(3,11)12/h6H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate?
ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate has a molecular weight of 236.21 g/mol, XLogP of 1.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate is sourced from PubChem (CID 54133003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).