1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene

C17H21F3O — CID 135030166

IUPAC1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene
SMILESCC(C)=CCC/C(C)=C/COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O/c1-13(2)5-4-6-14(3)11-12-21-16-9-7-15(8-10-16)17(18,19)20/h5,7-11H,4,6,12H2,1-3H3/b14-11+
InChIKeyQOENKCBXKXLESB-SDNWHVSQSA-N
MW298.35 g/mol
LogP5.78
Rot. Bonds6

About 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene

1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene (PubChem CID 135030166) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene
PubChem CID135030166
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene
SMILESCC(C)=CCC/C(C)=C/COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O/c1-13(2)5-4-6-14(3)11-12-21-16-9-7-15(8-10-16)17(18,19)20/h5,7-11H,4,6,12H2,1-3H3/b14-11+
InChIKeyQOENKCBXKXLESB-SDNWHVSQSA-N
XLogP5.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene (CID 135030166) is 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene is CC(C)=CCC/C(C)=C/COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene?
The InChIKey is QOENKCBXKXLESB-SDNWHVSQSA-N. The full InChI is InChI=1S/C17H21F3O/c1-13(2)5-4-6-14(3)11-12-21-16-9-7-15(8-10-16)17(18,19)20/h5,7-11H,4,6,12H2,1-3H3/b14-11+.
What are the key properties of 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene?
1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene has a molecular weight of 298.35 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 135030166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).