2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran

C20H26F2O — CID 89259546

IUPAC2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran
SMILESC=C/C=C(F)\C(F)=C/CCCC1CCC(C=C(C)C)=C(C=C)O1
InChIInChI=1S/C20H26F2O/c1-5-9-18(21)19(22)11-8-7-10-17-13-12-16(14-15(3)4)20(6-2)23-17/h5-6,9,11,14,17H,1-2,7-8,10,12-13H2,3-4H3/b18-9+,19-11+
InChIKeyLXMOGWIBOUZOOW-ZYCAGONGSA-N
MW320.42 g/mol
LogP6.63
Rot. Bonds8

About 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran

2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran (PubChem CID 89259546) has the molecular formula C20H26F2O and a molecular weight of 320.42 g/mol. Its IUPAC name is 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran.

Molecular Properties

Compound Name2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran
PubChem CID89259546
Molecular FormulaC20H26F2O
Molecular Weight320.42 g/mol
Exact Mass320.20
IUPAC Name2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran
SMILESC=C/C=C(F)\C(F)=C/CCCC1CCC(C=C(C)C)=C(C=C)O1
InChIInChI=1S/C20H26F2O/c1-5-9-18(21)19(22)11-8-7-10-17-13-12-16(14-15(3)4)20(6-2)23-17/h5-6,9,11,14,17H,1-2,7-8,10,12-13H2,3-4H3/b18-9+,19-11+
InChIKeyLXMOGWIBOUZOOW-ZYCAGONGSA-N
XLogP6.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.42
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran?
The IUPAC name of 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran (CID 89259546) is 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran.
What is the SMILES notation for 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran?
The canonical SMILES for 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran is C=C/C=C(F)\C(F)=C/CCCC1CCC(C=C(C)C)=C(C=C)O1.
What is the InChIKey of 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran?
The InChIKey is LXMOGWIBOUZOOW-ZYCAGONGSA-N. The full InChI is InChI=1S/C20H26F2O/c1-5-9-18(21)19(22)11-8-7-10-17-13-12-16(14-15(3)4)20(6-2)23-17/h5-6,9,11,14,17H,1-2,7-8,10,12-13H2,3-4H3/b18-9+,19-11+.
What are the key properties of 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran?
2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran has a molecular weight of 320.42 g/mol, XLogP of 6.63, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4E,6E)-5,6-difluoronona-4,6,8-trienyl]-6-ethenyl-5-(2-methylprop-1-enyl)-3,4-dihydro-2H-pyran is sourced from PubChem (CID 89259546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).