ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate

C14H23FO2 — CID 15307457

IUPACethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate
SMILESCCOC(=O)C(F)=C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H23FO2/c1-6-17-12(16)11(15)10-7-13(2,3)9-14(4,5)8-10/h6-9H2,1-5H3
InChIKeyHLLYUBYXLTYHIT-UHFFFAOYSA-N
MW242.33 g/mol
LogP4.01
Rot. Bonds2

About ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate

ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate (PubChem CID 15307457) has the molecular formula C14H23FO2 and a molecular weight of 242.33 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate
PubChem CID15307457
Molecular FormulaC14H23FO2
Molecular Weight242.33 g/mol
Exact Mass242.17
IUPAC Nameethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate
SMILESCCOC(=O)C(F)=C1CC(C)(C)CC(C)(C)C1
InChIInChI=1S/C14H23FO2/c1-6-17-12(16)11(15)10-7-13(2,3)9-14(4,5)8-10/h6-9H2,1-5H3
InChIKeyHLLYUBYXLTYHIT-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate?
The IUPAC name of ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate (CID 15307457) is ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate is CCOC(=O)C(F)=C1CC(C)(C)CC(C)(C)C1.
What is the InChIKey of ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate?
The InChIKey is HLLYUBYXLTYHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO2/c1-6-17-12(16)11(15)10-7-13(2,3)9-14(4,5)8-10/h6-9H2,1-5H3.
What are the key properties of ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate?
ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate has a molecular weight of 242.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(3,3,5,5-tetramethylcyclohexylidene)acetate is sourced from PubChem (CID 15307457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).