(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol

C8H9F3O — CID 163928384

IUPAC(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol
SMILESC=C/C=C(\C=C(/C)O)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-3-4-7(5-6(2)12)8(9,10)11/h3-5,12H,1H2,2H3/b6-5+,7-4+
InChIKeyRGMIYRMLOBFPAY-HVUXDCMCSA-N
MW178.15 g/mol
LogP3.12
Rot. Bonds2

About (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol

(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol (PubChem CID 163928384) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol.

Molecular Properties

Compound Name(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol
PubChem CID163928384
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol
SMILESC=C/C=C(\C=C(/C)O)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-3-4-7(5-6(2)12)8(9,10)11/h3-5,12H,1H2,2H3/b6-5+,7-4+
InChIKeyRGMIYRMLOBFPAY-HVUXDCMCSA-N
XLogP3.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(trifluoromethyl)hepta-2,4,6-trien-2-ol?
The IUPAC name of (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol (CID 163928384) is (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol.
What is the SMILES notation for (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol?
The canonical SMILES for (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol is C=C/C=C(\C=C(/C)O)C(F)(F)F.
What is the InChIKey of (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol?
The InChIKey is RGMIYRMLOBFPAY-HVUXDCMCSA-N. The full InChI is InChI=1S/C8H9F3O/c1-3-4-7(5-6(2)12)8(9,10)11/h3-5,12H,1H2,2H3/b6-5+,7-4+.
What are the key properties of (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol?
(2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol has a molecular weight of 178.15 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(trifluoromethyl)hepta-2,4,6-trien-2-ol is sourced from PubChem (CID 163928384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).