ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate

C12H21FO3 — CID 114340350

IUPACethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)OC1CCC(C)(C)CC1
InChIInChI=1S/C12H21FO3/c1-4-15-11(14)10(13)16-9-5-7-12(2,3)8-6-9/h9-10H,4-8H2,1-3H3
InChIKeyLKGFRPKQXTXOEE-UHFFFAOYSA-N
MW232.29 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate

ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate (PubChem CID 114340350) has the molecular formula C12H21FO3 and a molecular weight of 232.29 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate
PubChem CID114340350
Molecular FormulaC12H21FO3
Molecular Weight232.29 g/mol
Exact Mass232.15
IUPAC Nameethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate
SMILESCCOC(=O)C(F)OC1CCC(C)(C)CC1
InChIInChI=1S/C12H21FO3/c1-4-15-11(14)10(13)16-9-5-7-12(2,3)8-6-9/h9-10H,4-8H2,1-3H3
InChIKeyLKGFRPKQXTXOEE-UHFFFAOYSA-N
XLogP2.83
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate?
The IUPAC name of ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate (CID 114340350) is ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate?
The canonical SMILES for ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate is CCOC(=O)C(F)OC1CCC(C)(C)CC1.
What is the InChIKey of ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate?
The InChIKey is LKGFRPKQXTXOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FO3/c1-4-15-11(14)10(13)16-9-5-7-12(2,3)8-6-9/h9-10H,4-8H2,1-3H3.
What are the key properties of ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate?
ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate has a molecular weight of 232.29 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethylcyclohexyl)oxy-2-fluoroacetate is sourced from PubChem (CID 114340350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).