2-methyl-3-(trifluoromethoxy)hexa-1,3-diene

C8H11F3O — CID 123898813

IUPAC2-methyl-3-(trifluoromethoxy)hexa-1,3-diene
SMILESC=C(C)C(=CCC)OC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-5-7(6(2)3)12-8(9,10)11/h5H,2,4H2,1,3H3
InChIKeyKZEKAHVMYVTQBY-UHFFFAOYSA-N
MW180.17 g/mol
LogP3.39
Rot. Bonds3

About 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene

2-methyl-3-(trifluoromethoxy)hexa-1,3-diene (PubChem CID 123898813) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-3-(trifluoromethoxy)hexa-1,3-diene
PubChem CID123898813
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name2-methyl-3-(trifluoromethoxy)hexa-1,3-diene
SMILESC=C(C)C(=CCC)OC(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-5-7(6(2)3)12-8(9,10)11/h5H,2,4H2,1,3H3
InChIKeyKZEKAHVMYVTQBY-UHFFFAOYSA-N
XLogP3.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene?
The IUPAC name of 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene (CID 123898813) is 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene.
What is the SMILES notation for 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene?
The canonical SMILES for 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene is C=C(C)C(=CCC)OC(F)(F)F.
What is the InChIKey of 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene?
The InChIKey is KZEKAHVMYVTQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-4-5-7(6(2)3)12-8(9,10)11/h5H,2,4H2,1,3H3.
What are the key properties of 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene?
2-methyl-3-(trifluoromethoxy)hexa-1,3-diene has a molecular weight of 180.17 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(trifluoromethoxy)hexa-1,3-diene is sourced from PubChem (CID 123898813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).