7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene

C21H30F2 — CID 56984044

IUPAC7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene
SMILESC=CC(CC=CC)C(CC=CC)C(C=C(F)F)C(C)=CC=CC
InChIInChI=1S/C21H30F2/c1-6-10-13-17(5)20(16-21(22)23)19(15-12-8-3)18(9-4)14-11-7-2/h6-13,16,18-20H,4,14-15H2,1-3,5H3
InChIKeyOWFMZTFJUNQOKY-UHFFFAOYSA-N
MW320.47 g/mol
LogP7.26
Rot. Bonds10

About 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene

7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene (PubChem CID 56984044) has the molecular formula C21H30F2 and a molecular weight of 320.47 g/mol. Its IUPAC name is 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene.

Molecular Properties

Compound Name7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene
PubChem CID56984044
Molecular FormulaC21H30F2
Molecular Weight320.47 g/mol
Exact Mass320.23
IUPAC Name7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene
SMILESC=CC(CC=CC)C(CC=CC)C(C=C(F)F)C(C)=CC=CC
InChIInChI=1S/C21H30F2/c1-6-10-13-17(5)20(16-21(22)23)19(15-12-8-3)18(9-4)14-11-7-2/h6-13,16,18-20H,4,14-15H2,1-3,5H3
InChIKeyOWFMZTFJUNQOKY-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene?
The IUPAC name of 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene (CID 56984044) is 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene.
What is the SMILES notation for 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene?
The canonical SMILES for 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene is C=CC(CC=CC)C(CC=CC)C(C=C(F)F)C(C)=CC=CC.
What is the InChIKey of 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene?
The InChIKey is OWFMZTFJUNQOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2/c1-6-10-13-17(5)20(16-21(22)23)19(15-12-8-3)18(9-4)14-11-7-2/h6-13,16,18-20H,4,14-15H2,1-3,5H3.
What are the key properties of 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene?
7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene has a molecular weight of 320.47 g/mol, XLogP of 7.26, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-2-enyl-6-(2,2-difluoroethenyl)-8-ethenyl-5-methyldodeca-2,4,10-triene is sourced from PubChem (CID 56984044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).