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

C18H31F3O — CID 14939066

IUPAC(Z)-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-WAYWQWQTSA-N
MW320.44 g/mol
LogP6.77
Rot. Bonds14

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

(Z)-1,1,1-trifluorooctadec-13-en-2-one (PubChem CID 14939066) has the molecular formula C18H31F3O and a molecular weight of 320.44 g/mol. Its IUPAC name is (Z)-1,1,1-trifluorooctadec-13-en-2-one.

Molecular Properties

Compound Name(Z)-1,1,1-trifluorooctadec-13-en-2-one
PubChem CID14939066
Molecular FormulaC18H31F3O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name(Z)-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-WAYWQWQTSA-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'}

Analyze (Z)-1,1,1-trifluorooctadec-13-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Civetone
CID 5315941
(6Z,9Z,12Z,15Z)-1,1,1-Trifluoro-6,9,12,15-heneicosatetraen-2-one
CID 5280436
8-Cyclohexadecen-1-one
CID 6365152
5-Cyclohexadecen-1-one
CID 162268
(8Z)-cyclohexadec-8-en-1-one
CID 5362739
Cyclohexadec-8-en-1-one
CID 534634
(Z)-9-cycloheptadecen-1-one
CID 11334208
4-Cyclopentadecen-1-one
CID 20640370
(5Z)-cyclohexadec-5-en-1-one
CID 5362736
Oleyl trifluoromethyl ketone
CID 9840659
(Z)-11-tetradecenyl trifluoromethyl ketone
CID 14939064
(Z)-6-heneicosen-11-one
CID 5364717

Frequently Asked Questions

What is the IUPAC name of (Z)-1,1,1-trifluorooctadec-13-en-2-one?
The IUPAC name of (Z)-1,1,1-trifluorooctadec-13-en-2-one (CID 14939066) is (Z)-1,1,1-trifluorooctadec-13-en-2-one.
What is the SMILES notation for (Z)-1,1,1-trifluorooctadec-13-en-2-one?
The canonical SMILES for (Z)-1,1,1-trifluorooctadec-13-en-2-one is CCCC/C=C\CCCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of (Z)-1,1,1-trifluorooctadec-13-en-2-one?
The InChIKey is CMVYUUYNWUMURT-WAYWQWQTSA-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 (Z)-1,1,1-trifluorooctadec-13-en-2-one?
(Z)-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 (Z)-1,1,1-trifluorooctadec-13-en-2-one is sourced from PubChem (CID 14939066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).