dec-9-enyl 2,2,2-trifluoroacetate

C12H19F3O2 — CID 91692508

IUPACdec-9-enyl 2,2,2-trifluoroacetate
SMILESC=CCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2H,1,3-10H2
InChIKeyKKLWRPBVKFLPBB-UHFFFAOYSA-N
MW252.28 g/mol
LogP4.01
Rot. Bonds9

About dec-9-enyl 2,2,2-trifluoroacetate

dec-9-enyl 2,2,2-trifluoroacetate (PubChem CID 91692508) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is dec-9-enyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namedec-9-enyl 2,2,2-trifluoroacetate
PubChem CID91692508
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Namedec-9-enyl 2,2,2-trifluoroacetate
SMILESC=CCCCCCCCCOC(=O)C(F)(F)F
InChIInChI=1S/C12H19F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2H,1,3-10H2
InChIKeyKKLWRPBVKFLPBB-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 dec-9-enyl 2,2,2-trifluoroacetate?
The IUPAC name of dec-9-enyl 2,2,2-trifluoroacetate (CID 91692508) is dec-9-enyl 2,2,2-trifluoroacetate.
What is the SMILES notation for dec-9-enyl 2,2,2-trifluoroacetate?
The canonical SMILES for dec-9-enyl 2,2,2-trifluoroacetate is C=CCCCCCCCCOC(=O)C(F)(F)F.
What is the InChIKey of dec-9-enyl 2,2,2-trifluoroacetate?
The InChIKey is KKLWRPBVKFLPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c1-2-3-4-5-6-7-8-9-10-17-11(16)12(13,14)15/h2H,1,3-10H2.
What are the key properties of dec-9-enyl 2,2,2-trifluoroacetate?
dec-9-enyl 2,2,2-trifluoroacetate has a molecular weight of 252.28 g/mol, XLogP of 4.01, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dec-9-enyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91692508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).