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

C13H15F7O2 — CID 130411163

IUPAC[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(F)(F)C(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H15F7O2/c1-8(2)9(21)22-10(5-3-4-6-10)7-11(14,15)12(16,17)13(18,19)20/h1,3-7H2,2H3
InChIKeyFHVKTAGLFNJMSM-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.64
Rot. Bonds5

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

[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate (PubChem CID 130411163) has the molecular formula C13H15F7O2 and a molecular weight of 336.25 g/mol. Its IUPAC name is [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
PubChem CID130411163
Molecular FormulaC13H15F7O2
Molecular Weight336.25 g/mol
Exact Mass336.10
IUPAC Name[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(F)(F)C(F)(F)C(F)(F)F)CCCC1
InChIInChI=1S/C13H15F7O2/c1-8(2)9(21)22-10(5-3-4-6-10)7-11(14,15)12(16,17)13(18,19)20/h1,3-7H2,2H3
InChIKeyFHVKTAGLFNJMSM-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.64
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'}

Analyze [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]cyclopentyl] 2-methylprop-2-enoate
CID 58999843
[1-(3,3,4,4,4-pentafluorobutyl)cyclopentyl] 2-methylprop-2-enoate
CID 90250893
(1-ethylcyclooctyl) 2-methylprop-2-enoate;[2-oxo-2-(2,2,2-trifluoroethoxy)ethyl] 2-methylprop-2-enoate
CID 170852401
[1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclopentyl] 2-methylprop-2-enoate
CID 89027286
[1,2-dihydroxy-2-(2-methylprop-2-enoyloxy)cyclohexyl] 2-methylprop-2-enoate
CID 140677617
[1,1,1,3,3,3-hexafluoro-2-[1-(2-methylprop-2-enoyloxy)cyclopentyl]propan-2-yl] 2,2-dimethylpropanoate
CID 118548747
[1-(6-methylheptyl)cyclooctyl] 2-methylprop-2-enoate
CID 140866507
[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-(1,1,3,3,3-pentafluoro-2-methyl-2-trimethylsilyloxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 58995526
(1,2,2,3,3,3-hexafluoro-1-hydroxypropyl) 2-methylprop-2-enoate
CID 174727333
(1-ethylcyclopentyl) 2-methylprop-2-enoate;2-prop-1-en-2-ylphenol
CID 22119740

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate (CID 130411163) is [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC(F)(F)C(F)(F)C(F)(F)F)CCCC1.
What is the InChIKey of [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
The InChIKey is FHVKTAGLFNJMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F7O2/c1-8(2)9(21)22-10(5-3-4-6-10)7-11(14,15)12(16,17)13(18,19)20/h1,3-7H2,2H3.
What are the key properties of [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate?
[1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate has a molecular weight of 336.25 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2,3,3,4,4,4-heptafluorobutyl)cyclopentyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130411163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).