3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene

C12H19F3O — CID 121002057

IUPAC3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene
SMILESC=CC(C)(CCC=C(C)C)OCC(F)(F)F
InChIInChI=1S/C12H19F3O/c1-5-11(4,8-6-7-10(2)3)16-9-12(13,14)15/h5,7H,1,6,8-9H2,2-4H3
InChIKeyPIHPCMBSYLIMRZ-UHFFFAOYSA-N
MW236.28 g/mol
LogP4.26
Rot. Bonds6

About 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene

3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene (PubChem CID 121002057) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene.

Molecular Properties

Compound Name3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene
PubChem CID121002057
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene
SMILESC=CC(C)(CCC=C(C)C)OCC(F)(F)F
InChIInChI=1S/C12H19F3O/c1-5-11(4,8-6-7-10(2)3)16-9-12(13,14)15/h5,7H,1,6,8-9H2,2-4H3
InChIKeyPIHPCMBSYLIMRZ-UHFFFAOYSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The IUPAC name of 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene (CID 121002057) is 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene.
What is the SMILES notation for 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The canonical SMILES for 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene is C=CC(C)(CCC=C(C)C)OCC(F)(F)F.
What is the InChIKey of 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The InChIKey is PIHPCMBSYLIMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O/c1-5-11(4,8-6-7-10(2)3)16-9-12(13,14)15/h5,7H,1,6,8-9H2,2-4H3.
What are the key properties of 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene?
3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene has a molecular weight of 236.28 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene is sourced from PubChem (CID 121002057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).