[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

C14H21F3O4 — CID 58225708

IUPAC[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H21F3O4/c1-3-13(7-5-4-6-8-13)21-11(18)9-20-12(19)10(2)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyZJVVXAOODDJJBW-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.38
Rot. Bonds5

About [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 58225708) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
PubChem CID58225708
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate
SMILESCCC1(OC(=O)COC(=O)C(C)C(F)(F)F)CCCCC1
InChIInChI=1S/C14H21F3O4/c1-3-13(7-5-4-6-8-13)21-11(18)9-20-12(19)10(2)14(15,16)17/h10H,3-9H2,1-2H3
InChIKeyZJVVXAOODDJJBW-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate (CID 58225708) is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is CCC1(OC(=O)COC(=O)C(C)C(F)(F)F)CCCCC1.
What is the InChIKey of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is ZJVVXAOODDJJBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-3-13(7-5-4-6-8-13)21-11(18)9-20-12(19)10(2)14(15,16)17/h10H,3-9H2,1-2H3.
What are the key properties of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate?
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 310.31 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 58225708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).