[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate

C17H22F6O4 — CID 118548747

IUPAC[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OC1(C(OC(=O)C(C)(C)C)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C17H22F6O4/c1-10(2)11(24)26-14(8-6-7-9-14)15(16(18,19)20,17(21,22)23)27-12(25)13(3,4)5/h1,6-9H2,2-5H3
InChIKeyKZZIJRODFDDNMF-UHFFFAOYSA-N
MW404.35 g/mol
LogP4.87
Rot. Bonds4

About [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate

[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate (PubChem CID 118548747) has the molecular formula C17H22F6O4 and a molecular weight of 404.35 g/mol. Its IUPAC name is [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
PubChem CID118548747
Molecular FormulaC17H22F6O4
Molecular Weight404.35 g/mol
Exact Mass404.14
IUPAC Name[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
SMILESC=C(C)C(=O)OC1(C(OC(=O)C(C)(C)C)(C(F)(F)F)C(F)(F)F)CCCC1
InChIInChI=1S/C17H22F6O4/c1-10(2)11(24)26-14(8-6-7-9-14)15(16(18,19)20,17(21,22)23)27-12(25)13(3,4)5/h1,6-9H2,2-5H3
InChIKeyKZZIJRODFDDNMF-UHFFFAOYSA-N
XLogP4.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.35
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate (CID 118548747) is [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate is C=C(C)C(=O)OC1(C(OC(=O)C(C)(C)C)(C(F)(F)F)C(F)(F)F)CCCC1.
What is the InChIKey of [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is KZZIJRODFDDNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F6O4/c1-10(2)11(24)26-14(8-6-7-9-14)15(16(18,19)20,17(21,22)23)27-12(25)13(3,4)5/h1,6-9H2,2-5H3.
What are the key properties of [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate?
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 404.35 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 118548747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).