ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate

C12H19FO3 — CID 79356467

IUPACethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate
SMILESCCOC(=O)C(F)OCC1CC=CCC1C
InChIInChI=1S/C12H19FO3/c1-3-15-12(14)11(13)16-8-10-7-5-4-6-9(10)2/h4-5,9-11H,3,6-8H2,1-2H3
InChIKeyQRIDTHZDMCDOFV-UHFFFAOYSA-N
MW230.28 g/mol
LogP2.46
Rot. Bonds5

About ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate

ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate (PubChem CID 79356467) has the molecular formula C12H19FO3 and a molecular weight of 230.28 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate
PubChem CID79356467
Molecular FormulaC12H19FO3
Molecular Weight230.28 g/mol
Exact Mass230.13
IUPAC Nameethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate
SMILESCCOC(=O)C(F)OCC1CC=CCC1C
InChIInChI=1S/C12H19FO3/c1-3-15-12(14)11(13)16-8-10-7-5-4-6-9(10)2/h4-5,9-11H,3,6-8H2,1-2H3
InChIKeyQRIDTHZDMCDOFV-UHFFFAOYSA-N
XLogP2.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.28
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]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-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
The IUPAC name of ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate (CID 79356467) is ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate is CCOC(=O)C(F)OCC1CC=CCC1C.
What is the InChIKey of ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
The InChIKey is QRIDTHZDMCDOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO3/c1-3-15-12(14)11(13)16-8-10-7-5-4-6-9(10)2/h4-5,9-11H,3,6-8H2,1-2H3.
What are the key properties of ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate?
ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate has a molecular weight of 230.28 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(6-methylcyclohex-3-en-1-yl)methoxy]acetate is sourced from PubChem (CID 79356467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).