2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene

C12H19F3O — CID 121015259

IUPAC2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene
SMILESC=C(C)CCCC(OCC(F)(F)F)C(=C)C
InChIInChI=1S/C12H19F3O/c1-9(2)6-5-7-11(10(3)4)16-8-12(13,14)15/h11H,1,3,5-8H2,2,4H3
InChIKeyUASXKCIORHQFFU-UHFFFAOYSA-N
MW236.28 g/mol
LogP4.26
Rot. Bonds7

About 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene

2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene (PubChem CID 121015259) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene.

Molecular Properties

Compound Name2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene
PubChem CID121015259
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene
SMILESC=C(C)CCCC(OCC(F)(F)F)C(=C)C
InChIInChI=1S/C12H19F3O/c1-9(2)6-5-7-11(10(3)4)16-8-12(13,14)15/h11H,1,3,5-8H2,2,4H3
InChIKeyUASXKCIORHQFFU-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.26
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 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene?
The IUPAC name of 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene (CID 121015259) is 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene.
What is the SMILES notation for 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene?
The canonical SMILES for 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene is C=C(C)CCCC(OCC(F)(F)F)C(=C)C.
What is the InChIKey of 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene?
The InChIKey is UASXKCIORHQFFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O/c1-9(2)6-5-7-11(10(3)4)16-8-12(13,14)15/h11H,1,3,5-8H2,2,4H3.
What are the key properties of 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene?
2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene has a molecular weight of 236.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,7-diene is sourced from PubChem (CID 121015259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).