(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine

C21H30F3N — CID 178040065

IUPAC(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCN1C)=C(C)CC
InChIInChI=1S/C21H30F3N/c1-6-10-17(14-18(11-7-2)21(22,23)24)20(16(4)8-3)15-19-12-9-13-25(19)5/h6,10-11,14-15H,7-9,12-13H2,1-5H3/b10-6-,17-14+,18-11-,19-15-,20-16?
InChIKeyZWZAVJVARVGTNL-KPBKPOQASA-N
MW353.47 g/mol
LogP6.72
Rot. Bonds6

About (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine

(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine (PubChem CID 178040065) has the molecular formula C21H30F3N and a molecular weight of 353.47 g/mol. Its IUPAC name is (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine
PubChem CID178040065
Molecular FormulaC21H30F3N
Molecular Weight353.47 g/mol
Exact Mass353.23
IUPAC Name(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine
SMILESC/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCN1C)=C(C)CC
InChIInChI=1S/C21H30F3N/c1-6-10-17(14-18(11-7-2)21(22,23)24)20(16(4)8-3)15-19-12-9-13-25(19)5/h6,10-11,14-15H,7-9,12-13H2,1-5H3/b10-6-,17-14+,18-11-,19-15-,20-16?
InChIKeyZWZAVJVARVGTNL-KPBKPOQASA-N
XLogP6.72
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.47
LogP ≤ 56.72
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 (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
The IUPAC name of (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine (CID 178040065) is (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine.
What is the SMILES notation for (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
The canonical SMILES for (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine is C/C=C\C(=C/C(=C/CC)C(F)(F)F)C(/C=C1/CCCN1C)=C(C)CC.
What is the InChIKey of (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
The InChIKey is ZWZAVJVARVGTNL-KPBKPOQASA-N. The full InChI is InChI=1S/C21H30F3N/c1-6-10-17(14-18(11-7-2)21(22,23)24)20(16(4)8-3)15-19-12-9-13-25(19)5/h6,10-11,14-15H,7-9,12-13H2,1-5H3/b10-6-,17-14+,18-11-,19-15-,20-16?.
What are the key properties of (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine?
(2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine has a molecular weight of 353.47 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3E,5Z)-2-butan-2-ylidene-3-[(Z)-prop-1-enyl]-5-(trifluoromethyl)octa-3,5-dienylidene]-1-methylpyrrolidine is sourced from PubChem (CID 178040065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).