(6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one

C21H31F3O — CID 5353415

IUPAC(6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)C(F)(F)F
InChIInChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyPLWROONZUDKYKG-CGRWFSSPSA-N
MW356.47 g/mol
LogP7.26
Rot. Bonds14

About (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one

(6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one (PubChem CID 5353415) has the molecular formula C21H31F3O and a molecular weight of 356.47 g/mol. Its IUPAC name is (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one.

Molecular Properties

Compound Name(6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one
PubChem CID5353415
Molecular FormulaC21H31F3O
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name(6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one
SMILESCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)C(F)(F)F
InChIInChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6+,10-9+,13-12+,16-15+
InChIKeyPLWROONZUDKYKG-CGRWFSSPSA-N
XLogP7.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one?
The IUPAC name of (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one (CID 5353415) is (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one.
What is the SMILES notation for (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one?
The canonical SMILES for (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)C(F)(F)F.
What is the InChIKey of (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one?
The InChIKey is PLWROONZUDKYKG-CGRWFSSPSA-N. The full InChI is InChI=1S/C21H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(25)21(22,23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3/b7-6+,10-9+,13-12+,16-15+.
What are the key properties of (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one?
(6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one has a molecular weight of 356.47 g/mol, XLogP of 7.26, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,9E,12E,15E)-1,1,1-trifluorohenicosa-6,9,12,15-tetraen-2-one is sourced from PubChem (CID 5353415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).