ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate

C12H16F2O4 — CID 167240120

IUPACethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate
SMILESC=C(C)C(F)(F)C(=O)/C(=C/OCC)C(=O)OCC
InChIInChI=1S/C12H16F2O4/c1-5-17-7-9(11(16)18-6-2)10(15)12(13,14)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7-
InChIKeyLVKUFZWBOXZIIL-CLFYSBASSA-N
MW262.25 g/mol
LogP2.25
Rot. Bonds7

About ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate

ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate (PubChem CID 167240120) has the molecular formula C12H16F2O4 and a molecular weight of 262.25 g/mol. Its IUPAC name is ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate
PubChem CID167240120
Molecular FormulaC12H16F2O4
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Nameethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate
SMILESC=C(C)C(F)(F)C(=O)/C(=C/OCC)C(=O)OCC
InChIInChI=1S/C12H16F2O4/c1-5-17-7-9(11(16)18-6-2)10(15)12(13,14)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7-
InChIKeyLVKUFZWBOXZIIL-CLFYSBASSA-N
XLogP2.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 52.25
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-ethoxymethylidene-4,4,5,5,6,6,6-hepta-fluoro-3-oxohexanoate
CID 129746543
Ethyl 2-ethoxymethylidene-4,4,5,5-tetrafluoro-3-oxo-pentanoate
CID 129746606
2-Methylenehexanoic acid 4,4,5,5,5-pentafluoropentyl ester
CID 101900933
ethyl (2E)-2-(ethoxymethylidene)-4,4,5,5,5-pentafluoro-3-oxopentanoate
CID 10493687
ethyl (2E)-2-(ethoxymethylidene)-5,5,5-trifluoro-3-oxopentanoate
CID 19754739
Ethyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxopentanoate
CID 54133003
Ethyl-2-(ethoxymethylene)-4,4,5,5,5-pentafluoro-3-oxopentanoate
CID 85159096
Methyl 2,2-difluoro-3-methacryloyloxyhexanoate
CID 86663809
Methyl 2-(ethoxymethylidene)-4,4-difluoro-3-oxohexanoate
CID 87181896
butyl (2E)-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 118437297
ethyl (2E)-2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate
CID 122613615
Ethyl 2-(ethoxymethylidene)-4-fluoro-3-oxohex-5-enoate
CID 122613616

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate?
The IUPAC name of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate (CID 167240120) is ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate.
What is the SMILES notation for ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate?
The canonical SMILES for ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate is C=C(C)C(F)(F)C(=O)/C(=C/OCC)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate?
The InChIKey is LVKUFZWBOXZIIL-CLFYSBASSA-N. The full InChI is InChI=1S/C12H16F2O4/c1-5-17-7-9(11(16)18-6-2)10(15)12(13,14)8(3)4/h7H,3,5-6H2,1-2,4H3/b9-7-.
What are the key properties of ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate?
ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate has a molecular weight of 262.25 g/mol, XLogP of 2.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(ethoxymethylidene)-4,4-difluoro-5-methyl-3-oxohex-5-enoate is sourced from PubChem (CID 167240120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).