3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate

C8H9F5O2 — CID 91695137

IUPAC3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate
SMILESC=C(C)CCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5O2/c1-5(2)3-4-15-6(14)7(9,10)8(11,12)13/h1,3-4H2,2H3
InChIKeyOJKWKHSDHJRWGW-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.69
Rot. Bonds4

About 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate

3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91695137) has the molecular formula C8H9F5O2 and a molecular weight of 232.15 g/mol. Its IUPAC name is 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91695137
Molecular FormulaC8H9F5O2
Molecular Weight232.15 g/mol
Exact Mass232.05
IUPAC Name3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate
SMILESC=C(C)CCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H9F5O2/c1-5(2)3-4-15-6(14)7(9,10)8(11,12)13/h1,3-4H2,2H3
InChIKeyOJKWKHSDHJRWGW-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate (CID 91695137) is 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate is C=C(C)CCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is OJKWKHSDHJRWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O2/c1-5(2)3-4-15-6(14)7(9,10)8(11,12)13/h1,3-4H2,2H3.
What are the key properties of 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate?
3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 232.15 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-3-enyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91695137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).