ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate

C14H23FO3 — CID 79367099

IUPACethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
SMILESCCOC(=O)C(F)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C14H23FO3/c1-5-18-13(16)12(15)14(17)8-10(4)6-7-11(14)9(2)3/h10,12,17H,5-8H2,1-4H3
InChIKeyLWEXLDXETGOOAE-UHFFFAOYSA-N
MW258.33 g/mol
LogP2.78
Rot. Bonds3

About ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate

ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate (PubChem CID 79367099) has the molecular formula C14H23FO3 and a molecular weight of 258.33 g/mol. Its IUPAC name is ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
PubChem CID79367099
Molecular FormulaC14H23FO3
Molecular Weight258.33 g/mol
Exact Mass258.16
IUPAC Nameethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate
SMILESCCOC(=O)C(F)C1(O)CC(C)CCC1=C(C)C
InChIInChI=1S/C14H23FO3/c1-5-18-13(16)12(15)14(17)8-10(4)6-7-11(14)9(2)3/h10,12,17H,5-8H2,1-4H3
InChIKeyLWEXLDXETGOOAE-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)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 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
The IUPAC name of ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate (CID 79367099) is ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate.
What is the SMILES notation for ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
The canonical SMILES for ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate is CCOC(=O)C(F)C1(O)CC(C)CCC1=C(C)C.
What is the InChIKey of ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
The InChIKey is LWEXLDXETGOOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO3/c1-5-18-13(16)12(15)14(17)8-10(4)6-7-11(14)9(2)3/h10,12,17H,5-8H2,1-4H3.
What are the key properties of ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate?
ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate has a molecular weight of 258.33 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-(1-hydroxy-5-methyl-2-propan-2-ylidenecyclohexyl)acetate is sourced from PubChem (CID 79367099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).