(E)-1,1,1-trifluorooctadec-13-en-2-one

C18H31F3O — CID 87445052

IUPAC(E)-1,1,1-trifluorooctadec-13-en-2-one
SMILESCCCC/C=C/CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C18H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19,20)21/h5-6H,2-4,7-16H2,1H3/b6-5+
InChIKeyCMVYUUYNWUMURT-AATRIKPKSA-N
MW320.44 g/mol
LogP6.77
Rot. Bonds14

About (E)-1,1,1-trifluorooctadec-13-en-2-one

(E)-1,1,1-trifluorooctadec-13-en-2-one (PubChem CID 87445052) has the molecular formula C18H31F3O and a molecular weight of 320.44 g/mol. Its IUPAC name is (E)-1,1,1-trifluorooctadec-13-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluorooctadec-13-en-2-one
PubChem CID87445052
Molecular FormulaC18H31F3O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name(E)-1,1,1-trifluorooctadec-13-en-2-one
SMILESCCCC/C=C/CCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C18H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19,20)21/h5-6H,2-4,7-16H2,1H3/b6-5+
InChIKeyCMVYUUYNWUMURT-AATRIKPKSA-N
XLogP6.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 56.77
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 (E)-1,1,1-trifluorooctadec-13-en-2-one?
The IUPAC name of (E)-1,1,1-trifluorooctadec-13-en-2-one (CID 87445052) is (E)-1,1,1-trifluorooctadec-13-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluorooctadec-13-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluorooctadec-13-en-2-one is CCCC/C=C/CCCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluorooctadec-13-en-2-one?
The InChIKey is CMVYUUYNWUMURT-AATRIKPKSA-N. The full InChI is InChI=1S/C18H31F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(22)18(19,20)21/h5-6H,2-4,7-16H2,1H3/b6-5+.
What are the key properties of (E)-1,1,1-trifluorooctadec-13-en-2-one?
(E)-1,1,1-trifluorooctadec-13-en-2-one has a molecular weight of 320.44 g/mol, XLogP of 6.77, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluorooctadec-13-en-2-one is sourced from PubChem (CID 87445052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).