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

C14H19F7O2 — CID 91694720

IUPAC[(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h8-9H,2-7,10H2,1H3/b9-8+
InChIKeyKGYZTDBVTHWGKI-CMDGGOBGSA-N
MW352.29 g/mol
LogP5.28
Rot. Bonds10

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

[(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91694720) has the molecular formula C14H19F7O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91694720
Molecular FormulaC14H19F7O2
Molecular Weight352.29 g/mol
Exact Mass352.13
IUPAC Name[(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H19F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h8-9H,2-7,10H2,1H3/b9-8+
InChIKeyKGYZTDBVTHWGKI-CMDGGOBGSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.29
LogP ≤ 55.28
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)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91694720) is [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCCCC/C=C/COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is KGYZTDBVTHWGKI-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19F7O2/c1-2-3-4-5-6-7-8-9-10-23-11(22)12(15,16)13(17,18)14(19,20)21/h8-9H,2-7,10H2,1H3/b9-8+.
What are the key properties of [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 352.29 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-dec-2-enyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91694720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).