[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C14H17F7O2 — CID 91715785

IUPAC[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)=CCC/C(C)=C\COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,7H,4,6,8H2,1-3H3/b10-7-
InChIKeyNMYHVVFTLHEZBN-YFHOEESVSA-N
MW350.27 g/mol
LogP5.06
Rot. Bonds7

About [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91715785) has the molecular formula C14H17F7O2 and a molecular weight of 350.27 g/mol. Its IUPAC name is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91715785
Molecular FormulaC14H17F7O2
Molecular Weight350.27 g/mol
Exact Mass350.11
IUPAC Name[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)=CCC/C(C)=C\COC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,7H,4,6,8H2,1-3H3/b10-7-
InChIKeyNMYHVVFTLHEZBN-YFHOEESVSA-N
XLogP5.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.27
LogP ≤ 55.06
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 [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91715785) is [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)=CCC/C(C)=C\COC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is NMYHVVFTLHEZBN-YFHOEESVSA-N. The full InChI is InChI=1S/C14H17F7O2/c1-9(2)5-4-6-10(3)7-8-23-11(22)12(15,16)13(17,18)14(19,20)21/h5,7H,4,6,8H2,1-3H3/b10-7-.
What are the key properties of [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 350.27 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-3,7-dimethylocta-2,6-dienyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91715785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).