1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane

C17H23F3O — CID 162563724

IUPAC1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane
SMILESCOC1CCC(C/C(C)=C/C=C(\C)C#CC(F)(F)F)CC1
InChIInChI=1S/C17H23F3O/c1-13(10-11-17(18,19)20)4-5-14(2)12-15-6-8-16(21-3)9-7-15/h4-5,15-16H,6-9,12H2,1-3H3/b13-4+,14-5+
InChIKeyXTGJNEHJGGZQET-PCSLFHOQSA-N
MW300.36 g/mol
LogP5.04
Rot. Bonds4

About 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane

1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane (PubChem CID 162563724) has the molecular formula C17H23F3O and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane.

Molecular Properties

Compound Name1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane
PubChem CID162563724
Molecular FormulaC17H23F3O
Molecular Weight300.36 g/mol
Exact Mass300.17
IUPAC Name1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane
SMILESCOC1CCC(C/C(C)=C/C=C(\C)C#CC(F)(F)F)CC1
InChIInChI=1S/C17H23F3O/c1-13(10-11-17(18,19)20)4-5-14(2)12-15-6-8-16(21-3)9-7-15/h4-5,15-16H,6-9,12H2,1-3H3/b13-4+,14-5+
InChIKeyXTGJNEHJGGZQET-PCSLFHOQSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane?
The IUPAC name of 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane (CID 162563724) is 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane.
What is the SMILES notation for 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane?
The canonical SMILES for 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane is COC1CCC(C/C(C)=C/C=C(\C)C#CC(F)(F)F)CC1.
What is the InChIKey of 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane?
The InChIKey is XTGJNEHJGGZQET-PCSLFHOQSA-N. The full InChI is InChI=1S/C17H23F3O/c1-13(10-11-17(18,19)20)4-5-14(2)12-15-6-8-16(21-3)9-7-15/h4-5,15-16H,6-9,12H2,1-3H3/b13-4+,14-5+.
What are the key properties of 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane?
1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane has a molecular weight of 300.36 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[(2E,4E)-8,8,8-trifluoro-2,5-dimethylocta-2,4-dien-6-ynyl]cyclohexane is sourced from PubChem (CID 162563724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).