[(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C10H11F7O2 — CID 91694385

IUPAC[(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC/C=C/CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-3H,4-6H2,1H3/b3-2+
InChIKeyWNMALWPOFDNDKZ-NSCUHMNNSA-N
MW296.18 g/mol
LogP3.72
Rot. Bonds6

About [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694385) has the molecular formula C10H11F7O2 and a molecular weight of 296.18 g/mol. Its IUPAC name is [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694385
Molecular FormulaC10H11F7O2
Molecular Weight296.18 g/mol
Exact Mass296.06
IUPAC Name[(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESC/C=C/CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H11F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-3H,4-6H2,1H3/b3-2+
InChIKeyWNMALWPOFDNDKZ-NSCUHMNNSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.72
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 [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694385) is [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is C/C=C/CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is WNMALWPOFDNDKZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H11F7O2/c1-2-3-4-5-6-19-7(18)8(11,12)9(13,14)10(15,16)17/h2-3H,4-6H2,1H3/b3-2+.
What are the key properties of [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 296.18 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-4-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).