[(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C13H17F7O2 — CID 91712118

IUPAC[(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC/C=C\CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c1-2-3-4-5-6-7-8-9-22-10(21)11(14,15)12(16,17)13(18,19)20/h6-7H,2-5,8-9H2,1H3/b7-6-
InChIKeyVTEUDUQTJFXMME-SREVYHEPSA-N
MW338.26 g/mol
LogP4.89
Rot. Bonds9

About [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91712118) has the molecular formula C13H17F7O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91712118
Molecular FormulaC13H17F7O2
Molecular Weight338.26 g/mol
Exact Mass338.11
IUPAC Name[(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCC/C=C\CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O2/c1-2-3-4-5-6-7-8-9-22-10(21)11(14,15)12(16,17)13(18,19)20/h6-7H,2-5,8-9H2,1H3/b7-6-
InChIKeyVTEUDUQTJFXMME-SREVYHEPSA-N
XLogP4.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91712118) is [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCC/C=C\CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is VTEUDUQTJFXMME-SREVYHEPSA-N. The full InChI is InChI=1S/C13H17F7O2/c1-2-3-4-5-6-7-8-9-22-10(21)11(14,15)12(16,17)13(18,19)20/h6-7H,2-5,8-9H2,1H3/b7-6-.
What are the key properties of [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 338.26 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-non-3-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91712118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).