[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate

C16H25F3O4 — CID 58004963

IUPAC[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CCCC(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C16H25F3O4/c1-3-12(2)14(21)23-15(8-4-5-9-15)10-6-7-13(20)22-11-16(17,18)19/h12H,3-11H2,1-2H3
InChIKeyMRZGXIOBOCAQIP-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.16
Rot. Bonds8

About [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate

[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate (PubChem CID 58004963) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
PubChem CID58004963
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CCCC(=O)OCC(F)(F)F)CCCC1
InChIInChI=1S/C16H25F3O4/c1-3-12(2)14(21)23-15(8-4-5-9-15)10-6-7-13(20)22-11-16(17,18)19/h12H,3-11H2,1-2H3
InChIKeyMRZGXIOBOCAQIP-UHFFFAOYSA-N
XLogP4.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl]cyclohexyl] 2-methylbutanoate
CID 58005024
[1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-2-oxoethyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 157314608
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-4-oxobutyl]cyclopentyl] 2-methylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2,2-dimethylbutanoate;[1-[4-oxo-4-(2,2,3,3,3-pentafluoropropoxy)butyl]cyclopentyl] 2-methylbutanoate
CID 158651074
(1-butylcyclopentyl) 2-methylbutanoate
CID 58776787
[3-oxo-3-(2,2,2-trifluoroethoxy)propyl] 2-methylbutanoate
CID 59360578
bis(2,2,2-trifluoroethyl) decanedioate
CID 22271802
2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
2,2,2-trifluoroethyl 3-methyl-3-(2-methylbutanoyloxy)pentanoate
CID 58004967
(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391

Frequently Asked Questions

What is the IUPAC name of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate?
The IUPAC name of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate (CID 58004963) is [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate.
What is the SMILES notation for [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate?
The canonical SMILES for [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate is CCC(C)C(=O)OC1(CCCC(=O)OCC(F)(F)F)CCCC1.
What is the InChIKey of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate?
The InChIKey is MRZGXIOBOCAQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-3-12(2)14(21)23-15(8-4-5-9-15)10-6-7-13(20)22-11-16(17,18)19/h12H,3-11H2,1-2H3.
What are the key properties of [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate?
[1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate has a molecular weight of 338.37 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-oxo-4-(2,2,2-trifluoroethoxy)butyl]cyclopentyl] 2-methylbutanoate is sourced from PubChem (CID 58004963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).