(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate

C8H9F5O3 — CID 154203238

IUPAC(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(C)(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5O3/c1-4-5(14)15-16-6(2,3)7(9,10)8(11,12)13/h4H,1H2,2-3H3
InChIKeyUFPOALLQPAULNX-UHFFFAOYSA-N
MW248.15 g/mol
LogP2.62
Rot. Bonds4

About (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate

(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate (PubChem CID 154203238) has the molecular formula C8H9F5O3 and a molecular weight of 248.15 g/mol. Its IUPAC name is (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate.

Molecular Properties

Compound Name(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate
PubChem CID154203238
Molecular FormulaC8H9F5O3
Molecular Weight248.15 g/mol
Exact Mass248.05
IUPAC Name(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate
SMILESC=CC(=O)OOC(C)(C)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5O3/c1-4-5(14)15-16-6(2,3)7(9,10)8(11,12)13/h4H,1H2,2-3H3
InChIKeyUFPOALLQPAULNX-UHFFFAOYSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.15
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1,1,1,2-tetrafluoropropan-2-yl prop-2-enoate
CID 139659236
(2,2,2-trifluoroacetyl) prop-2-eneperoxoate
CID 140517984
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-docosafluorodecane;ethyl prop-2-enoate;hydrate
CID 175188589
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-nonacosafluorotetradecyl prop-2-enoate
CID 20977299
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecan-2-yl prop-2-enoate
CID 21257919
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
[2,3,3,4,4,4-hexafluoro-2-(trifluoromethyl)butyl] prop-2-enoate
CID 21049849
bis(3,3,4,4,5,5,5-heptafluoro-2-methylpentan-2-yl) (E)-but-2-enedioate
CID 88503638
1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecafluorooctyl prop-2-enoate
CID 21087786
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
1-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)ethyl prop-2-enoate
CID 154160428
tert-butyl prop-2-enoate
CID 158231977

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate?
The IUPAC name of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate (CID 154203238) is (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate.
What is the SMILES notation for (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate?
The canonical SMILES for (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate is C=CC(=O)OOC(C)(C)C(F)(F)C(F)(F)F.
What is the InChIKey of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate?
The InChIKey is UFPOALLQPAULNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O3/c1-4-5(14)15-16-6(2,3)7(9,10)8(11,12)13/h4H,1H2,2-3H3.
What are the key properties of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate?
(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate has a molecular weight of 248.15 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) prop-2-eneperoxoate is sourced from PubChem (CID 154203238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).