(2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol

C8H11F3O2 — CID 129154754

IUPAC(2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol
SMILESC/C=C(O)\C(=C/C)OCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-6(12)7(4-2)13-5-8(9,10)11/h3-4,12H,5H2,1-2H3/b6-3+,7-4+
InChIKeyNNSVVCORMQUSKQ-XOKGJFMYSA-N
MW196.17 g/mol
LogP2.93
Rot. Bonds3

About (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol

(2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol (PubChem CID 129154754) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol.

Molecular Properties

Compound Name(2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol
PubChem CID129154754
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name(2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol
SMILESC/C=C(O)\C(=C/C)OCC(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-3-6(12)7(4-2)13-5-8(9,10)11/h3-4,12H,5H2,1-2H3/b6-3+,7-4+
InChIKeyNNSVVCORMQUSKQ-XOKGJFMYSA-N
XLogP2.93
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.93
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,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol?
The IUPAC name of (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol (CID 129154754) is (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol.
What is the SMILES notation for (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol?
The canonical SMILES for (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol is C/C=C(O)\C(=C/C)OCC(F)(F)F.
What is the InChIKey of (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol?
The InChIKey is NNSVVCORMQUSKQ-XOKGJFMYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-3-6(12)7(4-2)13-5-8(9,10)11/h3-4,12H,5H2,1-2H3/b6-3+,7-4+.
What are the key properties of (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol?
(2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol has a molecular weight of 196.17 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(2,2,2-trifluoroethoxy)hexa-2,4-dien-3-ol is sourced from PubChem (CID 129154754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).