(2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate

C13H16F4O3 — CID 89189800

IUPAC(2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(F)(F)C(F)(F)COC(=O)C(=C)C
InChIInChI=1S/C13H16F4O3/c1-8(2)10(18)5-6-12(14,15)13(16,17)7-20-11(19)9(3)4/h1,3,5-7H2,2,4H3
InChIKeyHOTFXCJAZLWOBW-UHFFFAOYSA-N
MW296.26 g/mol
LogP3.30
Rot. Bonds8

About (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate

(2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate (PubChem CID 89189800) has the molecular formula C13H16F4O3 and a molecular weight of 296.26 g/mol. Its IUPAC name is (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate
PubChem CID89189800
Molecular FormulaC13H16F4O3
Molecular Weight296.26 g/mol
Exact Mass296.10
IUPAC Name(2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)CCC(F)(F)C(F)(F)COC(=O)C(=C)C
InChIInChI=1S/C13H16F4O3/c1-8(2)10(18)5-6-12(14,15)13(16,17)7-20-11(19)9(3)4/h1,3,5-7H2,2,4H3
InChIKeyHOTFXCJAZLWOBW-UHFFFAOYSA-N
XLogP3.30
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.26
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate?
The IUPAC name of (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate (CID 89189800) is (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate?
The canonical SMILES for (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate is C=C(C)C(=O)CCC(F)(F)C(F)(F)COC(=O)C(=C)C.
What is the InChIKey of (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate?
The InChIKey is HOTFXCJAZLWOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F4O3/c1-8(2)10(18)5-6-12(14,15)13(16,17)7-20-11(19)9(3)4/h1,3,5-7H2,2,4H3.
What are the key properties of (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate?
(2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate has a molecular weight of 296.26 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,3,3-tetrafluoro-7-methyl-6-oxooct-7-enyl) 2-methylprop-2-enoate is sourced from PubChem (CID 89189800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).