3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one

C13H21F3O — CID 24749351

IUPAC3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one
SMILESC=CCC(CCCCCC)(C(C)=O)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-4-6-7-8-10-12(9-5-2,11(3)17)13(14,15)16/h5H,2,4,6-10H2,1,3H3
InChIKeyYJQNCWXIQUQECP-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.67
Rot. Bonds8

About 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one

3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one (PubChem CID 24749351) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one
PubChem CID24749351
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one
SMILESC=CCC(CCCCCC)(C(C)=O)C(F)(F)F
InChIInChI=1S/C13H21F3O/c1-4-6-7-8-10-12(9-5-2,11(3)17)13(14,15)16/h5H,2,4,6-10H2,1,3H3
InChIKeyYJQNCWXIQUQECP-UHFFFAOYSA-N
XLogP4.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.67
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 3-prop-2-enyl-3-(trifluoromethyl)nonan-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

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one?
The IUPAC name of 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one (CID 24749351) is 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one.
What is the SMILES notation for 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one?
The canonical SMILES for 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one is C=CCC(CCCCCC)(C(C)=O)C(F)(F)F.
What is the InChIKey of 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one?
The InChIKey is YJQNCWXIQUQECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-4-6-7-8-10-12(9-5-2,11(3)17)13(14,15)16/h5H,2,4,6-10H2,1,3H3.
What are the key properties of 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one?
3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one has a molecular weight of 250.30 g/mol, XLogP of 4.67, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-3-(trifluoromethyl)nonan-2-one is sourced from PubChem (CID 24749351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).