ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate

C13H19FO2 — CID 68749666

IUPACethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate
SMILESCCOC(=O)/C=C1/[C@H](F)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H19FO2/c1-4-16-12(15)7-9-10-5-8(6-11(9)14)13(10,2)3/h7-8,10-11H,4-6H2,1-3H3/b9-7+/t8-,10+,11-/m1/s1
InChIKeyMGIHKNDYVRDFHR-GIKQBIBDSA-N
MW226.29 g/mol
LogP2.88
Rot. Bonds2

About ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate

ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate (PubChem CID 68749666) has the molecular formula C13H19FO2 and a molecular weight of 226.29 g/mol. Its IUPAC name is ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate
PubChem CID68749666
Molecular FormulaC13H19FO2
Molecular Weight226.29 g/mol
Exact Mass226.14
IUPAC Nameethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate
SMILESCCOC(=O)/C=C1/[C@H](F)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C13H19FO2/c1-4-16-12(15)7-9-10-5-8(6-11(9)14)13(10,2)3/h7-8,10-11H,4-6H2,1-3H3/b9-7+/t8-,10+,11-/m1/s1
InChIKeyMGIHKNDYVRDFHR-GIKQBIBDSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 52.88
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 (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate (CID 68749666) is ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate is CCOC(=O)/C=C1/[C@H](F)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate?
The InChIKey is MGIHKNDYVRDFHR-GIKQBIBDSA-N. The full InChI is InChI=1S/C13H19FO2/c1-4-16-12(15)7-9-10-5-8(6-11(9)14)13(10,2)3/h7-8,10-11H,4-6H2,1-3H3/b9-7+/t8-,10+,11-/m1/s1.
What are the key properties of ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate?
ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate has a molecular weight of 226.29 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1R,3R,5R)-3-fluoro-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]acetate is sourced from PubChem (CID 68749666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).