(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile

C10H14FN — CID 126595988

IUPAC(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile
SMILESCC/C=C\C=C(/CC)C(F)C#N
InChIInChI=1S/C10H14FN/c1-3-5-6-7-9(4-2)10(11)8-12/h5-7,10H,3-4H2,1-2H3/b6-5-,9-7+
InChIKeyXIKHISUJBROZOF-BZWSEGBZSA-N
MW167.23 g/mol
LogP3.15
Rot. Bonds4

About (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile

(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile (PubChem CID 126595988) has the molecular formula C10H14FN and a molecular weight of 167.23 g/mol. Its IUPAC name is (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile.

Molecular Properties

Compound Name(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile
PubChem CID126595988
Molecular FormulaC10H14FN
Molecular Weight167.23 g/mol
Exact Mass167.11
IUPAC Name(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile
SMILESCC/C=C\C=C(/CC)C(F)C#N
InChIInChI=1S/C10H14FN/c1-3-5-6-7-9(4-2)10(11)8-12/h5-7,10H,3-4H2,1-2H3/b6-5-,9-7+
InChIKeyXIKHISUJBROZOF-BZWSEGBZSA-N
XLogP3.15
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 53.15
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 (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile?
The IUPAC name of (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile (CID 126595988) is (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile.
What is the SMILES notation for (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile?
The canonical SMILES for (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile is CC/C=C\C=C(/CC)C(F)C#N.
What is the InChIKey of (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile?
The InChIKey is XIKHISUJBROZOF-BZWSEGBZSA-N. The full InChI is InChI=1S/C10H14FN/c1-3-5-6-7-9(4-2)10(11)8-12/h5-7,10H,3-4H2,1-2H3/b6-5-,9-7+.
What are the key properties of (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile?
(3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile has a molecular weight of 167.23 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethyl-2-fluoroocta-3,5-dienenitrile is sourced from PubChem (CID 126595988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).