(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile

C16H24FN — CID 166991113

IUPAC(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile
SMILESC=C/C(=C\C(F)=C(/C(C)CC)C(C)(C)C#N)CC
InChIInChI=1S/C16H24FN/c1-7-12(4)15(16(5,6)11-18)14(17)10-13(8-2)9-3/h8,10,12H,2,7,9H2,1,3-6H3/b13-10+,15-14-
InChIKeyMJCBJAMVNREHJI-XLDKJKIHSA-N
MW249.37 g/mol
LogP5.33
Rot. Bonds6

About (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile

(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile (PubChem CID 166991113) has the molecular formula C16H24FN and a molecular weight of 249.37 g/mol. Its IUPAC name is (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile.

Molecular Properties

Compound Name(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile
PubChem CID166991113
Molecular FormulaC16H24FN
Molecular Weight249.37 g/mol
Exact Mass249.19
IUPAC Name(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile
SMILESC=C/C(=C\C(F)=C(/C(C)CC)C(C)(C)C#N)CC
InChIInChI=1S/C16H24FN/c1-7-12(4)15(16(5,6)11-18)14(17)10-13(8-2)9-3/h8,10,12H,2,7,9H2,1,3-6H3/b13-10+,15-14-
InChIKeyMJCBJAMVNREHJI-XLDKJKIHSA-N
XLogP5.33
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.37
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile?
The IUPAC name of (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile (CID 166991113) is (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile.
What is the SMILES notation for (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile?
The canonical SMILES for (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile is C=C/C(=C\C(F)=C(/C(C)CC)C(C)(C)C#N)CC.
What is the InChIKey of (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile?
The InChIKey is MJCBJAMVNREHJI-XLDKJKIHSA-N. The full InChI is InChI=1S/C16H24FN/c1-7-12(4)15(16(5,6)11-18)14(17)10-13(8-2)9-3/h8,10,12H,2,7,9H2,1,3-6H3/b13-10+,15-14-.
What are the key properties of (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile?
(3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile has a molecular weight of 249.37 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-butan-2-yl-6-ethyl-4-fluoro-2,2-dimethylocta-3,5,7-trienenitrile is sourced from PubChem (CID 166991113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).