[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate

C13H17F5O2 — CID 90250893

IUPAC[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCC(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H17F5O2/c1-9(2)10(19)20-11(5-3-4-6-11)7-8-12(14,15)13(16,17)18/h1,3-8H2,2H3
InChIKeyBJYGKYMZGIGZHS-UHFFFAOYSA-N
MW300.27 g/mol
LogP4.40
Rot. Bonds5

About [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate

[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 90250893) has the molecular formula C13H17F5O2 and a molecular weight of 300.27 g/mol. Its IUPAC name is [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
PubChem CID90250893
Molecular FormulaC13H17F5O2
Molecular Weight300.27 g/mol
Exact Mass300.11
IUPAC Name[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CCC(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H17F5O2/c1-9(2)10(19)20-11(5-3-4-6-11)7-8-12(14,15)13(16,17)18/h1,3-8H2,2H3
InChIKeyBJYGKYMZGIGZHS-UHFFFAOYSA-N
XLogP4.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 130411163
[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] 2-methylprop-2-enoate
CID 89027286
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
[1-(2-methylbutan-2-yl)cyclohexyl] 2-methylprop-2-enoate
CID 139892323
[1-[2-(1-adamantylmethoxy)-2-oxoethyl]cyclopentyl] 2-methylprop-2-enoate
CID 155152412
1,1-difluoro-2-[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclohexyl]propan-2-yl]oxy-2-oxoethanesulfonic acid
CID 121360604
(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(1-methylcyclohexyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclohexyl) 2-methylprop-2-enoate;(1-propan-2-ylcyclopentyl) 2-methylprop-2-enoate;(1-propylcyclohexyl) 2-methylprop-2-enoate;(1-propylcyclopentyl) 2-methylprop-2-enoate
CID 161185628
[1-(1,1,3,3,3-pentafluoro-2-methyl-2-trimethylsilyloxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 58995526

Frequently Asked Questions

What is the IUPAC name of [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate (CID 90250893) is [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CCC(F)(F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is BJYGKYMZGIGZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5O2/c1-9(2)10(19)20-11(5-3-4-6-11)7-8-12(14,15)13(16,17)18/h1,3-8H2,2H3.
What are the key properties of [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 300.27 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 90250893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).