[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate

C12H17F3O2 — CID 11299686

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2/c1-9(2)5-4-6-10(3)7-8-17-11(16)12(13,14)15/h5,7H,4,6,8H2,1-3H3/b10-7+
InChIKeyXMCQSJKJRZVWKJ-JXMROGBWSA-N
MW250.26 g/mol
LogP3.78
Rot. Bonds5

About [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate

[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate (PubChem CID 11299686) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate
PubChem CID11299686
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C(F)(F)F
InChIInChI=1S/C12H17F3O2/c1-9(2)5-4-6-10(3)7-8-17-11(16)12(13,14)15/h5,7H,4,6,8H2,1-3H3/b10-7+
InChIKeyXMCQSJKJRZVWKJ-JXMROGBWSA-N
XLogP3.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate (CID 11299686) is [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate is CC(C)=CCC/C(C)=C/COC(=O)C(F)(F)F.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate?
The InChIKey is XMCQSJKJRZVWKJ-JXMROGBWSA-N. The full InChI is InChI=1S/C12H17F3O2/c1-9(2)5-4-6-10(3)7-8-17-11(16)12(13,14)15/h5,7H,4,6,8H2,1-3H3/b10-7+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate?
[(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate has a molecular weight of 250.26 g/mol, XLogP of 3.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11299686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).