tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate

C17H31FO3 — CID 58205700

IUPACtert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate
SMILESCCC1CC(F)(CC)CC(C)(OCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31FO3/c1-7-13-9-16(6,12-17(18,8-2)10-13)20-11-14(19)21-15(3,4)5/h13H,7-12H2,1-6H3
InChIKeyJNNSPIZUWAOHFE-UHFFFAOYSA-N
MW302.43 g/mol
LogP4.43
Rot. Bonds5

About tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate

tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate (PubChem CID 58205700) has the molecular formula C17H31FO3 and a molecular weight of 302.43 g/mol. Its IUPAC name is tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate
PubChem CID58205700
Molecular FormulaC17H31FO3
Molecular Weight302.43 g/mol
Exact Mass302.23
IUPAC Nametert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate
SMILESCCC1CC(F)(CC)CC(C)(OCC(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H31FO3/c1-7-13-9-16(6,12-17(18,8-2)10-13)20-11-14(19)21-15(3,4)5/h13H,7-12H2,1-6H3
InChIKeyJNNSPIZUWAOHFE-UHFFFAOYSA-N
XLogP4.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate?
The IUPAC name of tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate (CID 58205700) is tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate.
What is the SMILES notation for tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate?
The canonical SMILES for tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate is CCC1CC(F)(CC)CC(C)(OCC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate?
The InChIKey is JNNSPIZUWAOHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31FO3/c1-7-13-9-16(6,12-17(18,8-2)10-13)20-11-14(19)21-15(3,4)5/h13H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate?
tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate has a molecular weight of 302.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,5-diethyl-3-fluoro-1-methylcyclohexyl)oxyacetate is sourced from PubChem (CID 58205700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).