3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

C9H9F7O2 — CID 91694810

IUPAC3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)=CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c1-5(2)3-4-18-6(17)7(10,11)8(12,13)9(14,15)16/h3H,4H2,1-2H3
InChIKeyBQWPOYIWRJFRHC-UHFFFAOYSA-N
MW282.16 g/mol
LogP3.33
Rot. Bonds4

About 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate

3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694810) has the molecular formula C9H9F7O2 and a molecular weight of 282.16 g/mol. Its IUPAC name is 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694810
Molecular FormulaC9H9F7O2
Molecular Weight282.16 g/mol
Exact Mass282.05
IUPAC Name3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)=CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H9F7O2/c1-5(2)3-4-18-6(17)7(10,11)8(12,13)9(14,15)16/h3H,4H2,1-2H3
InChIKeyBQWPOYIWRJFRHC-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.16
LogP ≤ 53.33
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-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694810) is 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)=CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BQWPOYIWRJFRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F7O2/c1-5(2)3-4-18-6(17)7(10,11)8(12,13)9(14,15)16/h3H,4H2,1-2H3.
What are the key properties of 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate?
3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 282.16 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).