ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate

C12H17FO2 — CID 89187766

IUPACethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate
SMILESC=C1[C@H](C)C/C(=C/C(=O)OCC)C[C@@H]1F
InChIInChI=1S/C12H17FO2/c1-4-15-12(14)7-10-5-8(2)9(3)11(13)6-10/h7-8,11H,3-6H2,1-2H3/b10-7-/t8-,11+/m1/s1
InChIKeyJTGRHVYFFSDWJB-RWRDUZIXSA-N
MW212.26 g/mol
LogP2.80
Rot. Bonds2

About ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate

ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate (PubChem CID 89187766) has the molecular formula C12H17FO2 and a molecular weight of 212.26 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate
PubChem CID89187766
Molecular FormulaC12H17FO2
Molecular Weight212.26 g/mol
Exact Mass212.12
IUPAC Nameethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate
SMILESC=C1[C@H](C)C/C(=C/C(=O)OCC)C[C@@H]1F
InChIInChI=1S/C12H17FO2/c1-4-15-12(14)7-10-5-8(2)9(3)11(13)6-10/h7-8,11H,3-6H2,1-2H3/b10-7-/t8-,11+/m1/s1
InChIKeyJTGRHVYFFSDWJB-RWRDUZIXSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate (CID 89187766) is ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate is C=C1[C@H](C)C/C(=C/C(=O)OCC)C[C@@H]1F.
What is the InChIKey of ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate?
The InChIKey is JTGRHVYFFSDWJB-RWRDUZIXSA-N. The full InChI is InChI=1S/C12H17FO2/c1-4-15-12(14)7-10-5-8(2)9(3)11(13)6-10/h7-8,11H,3-6H2,1-2H3/b10-7-/t8-,11+/m1/s1.
What are the key properties of ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate?
ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate has a molecular weight of 212.26 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(3S,5R)-3-fluoro-5-methyl-4-methylidenecyclohexylidene]acetate is sourced from PubChem (CID 89187766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).