(3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile

C21H30F3N — CID 142129545

IUPAC(3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile
SMILESC/C=C(\C)C(CC)(C(/C=C\CC#N)=C/C(C)(C)/C=C\CC)C(F)(F)F
InChIInChI=1S/C21H30F3N/c1-7-10-14-19(5,6)16-18(13-11-12-15-25)20(9-3,17(4)8-2)21(22,23)24/h8,10-11,13-14,16H,7,9,12H2,1-6H3/b13-11-,14-10-,17-8+,18-16+
InChIKeySBPLXWBYRIDVKX-GTBOFEARSA-N
MW353.47 g/mol
LogP7.30
Rot. Bonds8

About (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile

(3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile (PubChem CID 142129545) has the molecular formula C21H30F3N and a molecular weight of 353.47 g/mol. Its IUPAC name is (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile.

Molecular Properties

Compound Name(3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile
PubChem CID142129545
Molecular FormulaC21H30F3N
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name(3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile
SMILESC/C=C(\C)C(CC)(C(/C=C\CC#N)=C/C(C)(C)/C=C\CC)C(F)(F)F
InChIInChI=1S/C21H30F3N/c1-7-10-14-19(5,6)16-18(13-11-12-15-25)20(9-3,17(4)8-2)21(22,23)24/h8,10-11,13-14,16H,7,9,12H2,1-6H3/b13-11-,14-10-,17-8+,18-16+
InChIKeySBPLXWBYRIDVKX-GTBOFEARSA-N
XLogP7.30
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile?
The IUPAC name of (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile (CID 142129545) is (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile.
What is the SMILES notation for (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile?
The canonical SMILES for (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile is C/C=C(\C)C(CC)(C(/C=C\CC#N)=C/C(C)(C)/C=C\CC)C(F)(F)F.
What is the InChIKey of (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile?
The InChIKey is SBPLXWBYRIDVKX-GTBOFEARSA-N. The full InChI is InChI=1S/C21H30F3N/c1-7-10-14-19(5,6)16-18(13-11-12-15-25)20(9-3,17(4)8-2)21(22,23)24/h8,10-11,13-14,16H,7,9,12H2,1-6H3/b13-11-,14-10-,17-8+,18-16+.
What are the key properties of (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile?
(3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile has a molecular weight of 353.47 g/mol, XLogP of 7.30, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8Z)-7,7-dimethyl-5-[(E)-4-methyl-3-(trifluoromethyl)hex-4-en-3-yl]undeca-3,5,8-trienenitrile is sourced from PubChem (CID 142129545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).