(E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile

C17H27F2N — CID 130452385

IUPAC(E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile
SMILESCC/C=C(\C=C(/C)CC(F)F)C(CC)(CC#N)CCC
InChIInChI=1S/C17H27F2N/c1-5-8-15(12-14(4)13-16(18)19)17(7-3,9-6-2)10-11-20/h8,12,16H,5-7,9-10,13H2,1-4H3/b14-12+,15-8+
InChIKeyTWMJCZAOZFOKJT-LDBCEXPUSA-N
MW283.41 g/mol
LogP6.03
Rot. Bonds9

About (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile

(E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile (PubChem CID 130452385) has the molecular formula C17H27F2N and a molecular weight of 283.41 g/mol. Its IUPAC name is (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile.

Molecular Properties

Compound Name(E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile
PubChem CID130452385
Molecular FormulaC17H27F2N
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name(E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile
SMILESCC/C=C(\C=C(/C)CC(F)F)C(CC)(CC#N)CCC
InChIInChI=1S/C17H27F2N/c1-5-8-15(12-14(4)13-16(18)19)17(7-3,9-6-2)10-11-20/h8,12,16H,5-7,9-10,13H2,1-4H3/b14-12+,15-8+
InChIKeyTWMJCZAOZFOKJT-LDBCEXPUSA-N
XLogP6.03
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.41
LogP ≤ 56.03
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 (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile?
The IUPAC name of (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile (CID 130452385) is (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile.
What is the SMILES notation for (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile?
The canonical SMILES for (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile is CC/C=C(\C=C(/C)CC(F)F)C(CC)(CC#N)CCC.
What is the InChIKey of (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile?
The InChIKey is TWMJCZAOZFOKJT-LDBCEXPUSA-N. The full InChI is InChI=1S/C17H27F2N/c1-5-8-15(12-14(4)13-16(18)19)17(7-3,9-6-2)10-11-20/h8,12,16H,5-7,9-10,13H2,1-4H3/b14-12+,15-8+.
What are the key properties of (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile?
(E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile has a molecular weight of 283.41 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-3-ethyl-8,8-difluoro-6-methyl-3-propyl-4-propylideneoct-5-enenitrile is sourced from PubChem (CID 130452385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).