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

C17H27F3O4 — CID 58559999

IUPAC[1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CCCC(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C17H27F3O4/c1-4-12(2)15(22)24-16(9-5-6-10-16)11-7-8-14(21)23-13(3)17(18,19)20/h12-13H,4-11H2,1-3H3
InChIKeyJNVZCTHJELWHBM-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.55
Rot. Bonds8

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

[1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate (PubChem CID 58559999) has the molecular formula C17H27F3O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate.

Molecular Properties

Compound Name[1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate
PubChem CID58559999
Molecular FormulaC17H27F3O4
Molecular Weight352.39 g/mol
Exact Mass352.19
IUPAC Name[1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CCCC(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C17H27F3O4/c1-4-12(2)15(22)24-16(9-5-6-10-16)11-7-8-14(21)23-13(3)17(18,19)20/h12-13H,4-11H2,1-3H3
InChIKeyJNVZCTHJELWHBM-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate?
The IUPAC name of [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate (CID 58559999) is [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate.
What is the SMILES notation for [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate?
The canonical SMILES for [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate is CCC(C)C(=O)OC1(CCCC(=O)OC(C)C(F)(F)F)CCCC1.
What is the InChIKey of [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate?
The InChIKey is JNVZCTHJELWHBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3O4/c1-4-12(2)15(22)24-16(9-5-6-10-16)11-7-8-14(21)23-13(3)17(18,19)20/h12-13H,4-11H2,1-3H3.
What are the key properties of [1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate?
[1-[4-oxo-4-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate has a molecular weight of 352.39 g/mol, XLogP of 4.55, 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-(1,1,1-trifluoropropan-2-yloxy)butyl]cyclopentyl] 2-methylbutanoate is sourced from PubChem (CID 58559999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).