(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate

C19H33F3O4 — CID 163540697

IUPAC(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CC)CCCC1.CCC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H22O2.C7H11F3O2/c1-4-10(3)11(13)14-12(5-2)8-6-7-9-12;1-3-5(2)6(11)12-4-7(8,9)10/h10H,4-9H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyFAVZMAOHGHYODV-UHFFFAOYSA-N
MW382.46 g/mol
LogP5.44
Rot. Bonds7

About (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate

(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate (PubChem CID 163540697) has the molecular formula C19H33F3O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
PubChem CID163540697
Molecular FormulaC19H33F3O4
Molecular Weight382.46 g/mol
Exact Mass382.23
IUPAC Name(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CC)CCCC1.CCC(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C12H22O2.C7H11F3O2/c1-4-10(3)11(13)14-12(5-2)8-6-7-9-12;1-3-5(2)6(11)12-4-7(8,9)10/h10H,4-9H2,1-3H3;5H,3-4H2,1-2H3
InChIKeyFAVZMAOHGHYODV-UHFFFAOYSA-N
XLogP5.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.46
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
The IUPAC name of (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate (CID 163540697) is (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
The canonical SMILES for (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate is CCC(C)C(=O)OC1(CC)CCCC1.CCC(C)C(=O)OCC(F)(F)F.
What is the InChIKey of (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
The InChIKey is FAVZMAOHGHYODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2.C7H11F3O2/c1-4-10(3)11(13)14-12(5-2)8-6-7-9-12;1-3-5(2)6(11)12-4-7(8,9)10/h10H,4-9H2,1-3H3;5H,3-4H2,1-2H3.
What are the key properties of (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate?
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate has a molecular weight of 382.46 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate is sourced from PubChem (CID 163540697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).