(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene

C12H19F3O — CID 121015261

IUPAC(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
SMILESC=CC(C)CC/C=C(\C)COCC(F)(F)F
InChIInChI=1S/C12H19F3O/c1-4-10(2)6-5-7-11(3)8-16-9-12(13,14)15/h4,7,10H,1,5-6,8-9H2,2-3H3/b11-7+
InChIKeyLNPRIOHZLDHFRO-YRNVUSSQSA-N
MW236.28 g/mol
LogP4.11
Rot. Bonds7

About (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene

(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene (PubChem CID 121015261) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene.

Molecular Properties

Compound Name(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
PubChem CID121015261
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Name(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene
SMILESC=CC(C)CC/C=C(\C)COCC(F)(F)F
InChIInChI=1S/C12H19F3O/c1-4-10(2)6-5-7-11(3)8-16-9-12(13,14)15/h4,7,10H,1,5-6,8-9H2,2-3H3/b11-7+
InChIKeyLNPRIOHZLDHFRO-YRNVUSSQSA-N
XLogP4.11
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 ≤ 54.11
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 (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The IUPAC name of (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene (CID 121015261) is (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene.
What is the SMILES notation for (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The canonical SMILES for (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene is C=CC(C)CC/C=C(\C)COCC(F)(F)F.
What is the InChIKey of (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
The InChIKey is LNPRIOHZLDHFRO-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H19F3O/c1-4-10(2)6-5-7-11(3)8-16-9-12(13,14)15/h4,7,10H,1,5-6,8-9H2,2-3H3/b11-7+.
What are the key properties of (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene?
(6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene has a molecular weight of 236.28 g/mol, XLogP of 4.11, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-3,7-dimethyl-8-(2,2,2-trifluoroethoxy)octa-1,6-diene is sourced from PubChem (CID 121015261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).