(2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol

C10H13F3O2 — CID 129154772

IUPAC(2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol
SMILESC/C(O)=C\C=CC/C=C/OCC(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-9(14)6-4-2-3-5-7-15-8-10(11,12)13/h2,4-7,14H,3,8H2,1H3/b4-2?,7-5+,9-6+
InChIKeyRUKIQQKYVFPJSN-HMULFYGOSA-N
MW222.21 g/mol
LogP3.49
Rot. Bonds5

About (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol

(2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol (PubChem CID 129154772) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol.

Molecular Properties

Compound Name(2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol
PubChem CID129154772
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name(2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol
SMILESC/C(O)=C\C=CC/C=C/OCC(F)(F)F
InChIInChI=1S/C10H13F3O2/c1-9(14)6-4-2-3-5-7-15-8-10(11,12)13/h2,4-7,14H,3,8H2,1H3/b4-2?,7-5+,9-6+
InChIKeyRUKIQQKYVFPJSN-HMULFYGOSA-N
XLogP3.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol?
The IUPAC name of (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol (CID 129154772) is (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol.
What is the SMILES notation for (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol?
The canonical SMILES for (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol is C/C(O)=C\C=CC/C=C/OCC(F)(F)F.
What is the InChIKey of (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol?
The InChIKey is RUKIQQKYVFPJSN-HMULFYGOSA-N. The full InChI is InChI=1S/C10H13F3O2/c1-9(14)6-4-2-3-5-7-15-8-10(11,12)13/h2,4-7,14H,3,8H2,1H3/b4-2?,7-5+,9-6+.
What are the key properties of (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol?
(2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol has a molecular weight of 222.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,7E)-8-(2,2,2-trifluoroethoxy)octa-2,4,7-trien-2-ol is sourced from PubChem (CID 129154772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).