6-methyl-2-(trifluoromethoxy)hepta-1,5-diene

C9H13F3O — CID 142076777

IUPAC6-methyl-2-(trifluoromethoxy)hepta-1,5-diene
SMILESC=C(CCC=C(C)C)OC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-7(2)5-4-6-8(3)13-9(10,11)12/h5H,3-4,6H2,1-2H3
InChIKeyJUCSWDFHKMZYIS-UHFFFAOYSA-N
MW194.20 g/mol
LogP3.78
Rot. Bonds4

About 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene

6-methyl-2-(trifluoromethoxy)hepta-1,5-diene (PubChem CID 142076777) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene.

Molecular Properties

Compound Name6-methyl-2-(trifluoromethoxy)hepta-1,5-diene
PubChem CID142076777
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name6-methyl-2-(trifluoromethoxy)hepta-1,5-diene
SMILESC=C(CCC=C(C)C)OC(F)(F)F
InChIInChI=1S/C9H13F3O/c1-7(2)5-4-6-8(3)13-9(10,11)12/h5H,3-4,6H2,1-2H3
InChIKeyJUCSWDFHKMZYIS-UHFFFAOYSA-N
XLogP3.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene?
The IUPAC name of 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene (CID 142076777) is 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene.
What is the SMILES notation for 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene?
The canonical SMILES for 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene is C=C(CCC=C(C)C)OC(F)(F)F.
What is the InChIKey of 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene?
The InChIKey is JUCSWDFHKMZYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O/c1-7(2)5-4-6-8(3)13-9(10,11)12/h5H,3-4,6H2,1-2H3.
What are the key properties of 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene?
6-methyl-2-(trifluoromethoxy)hepta-1,5-diene has a molecular weight of 194.20 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(trifluoromethoxy)hepta-1,5-diene is sourced from PubChem (CID 142076777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).