(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol

C8H11F3O2 — CID 170748515

IUPAC(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol
SMILESC=C(/C=C(\C)OC(F)(F)F)[C@@H](C)O
InChIInChI=1S/C8H11F3O2/c1-5(7(3)12)4-6(2)13-8(9,10)11/h4,7,12H,1H2,2-3H3/b6-4+/t7-/m1/s1
InChIKeySFKOHZTYYLJGAS-PTYLAXBQSA-N
MW196.17 g/mol
LogP2.36
Rot. Bonds3

About (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol

(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol (PubChem CID 170748515) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol.

Molecular Properties

Compound Name(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol
PubChem CID170748515
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol
SMILESC=C(/C=C(\C)OC(F)(F)F)[C@@H](C)O
InChIInChI=1S/C8H11F3O2/c1-5(7(3)12)4-6(2)13-8(9,10)11/h4,7,12H,1H2,2-3H3/b6-4+/t7-/m1/s1
InChIKeySFKOHZTYYLJGAS-PTYLAXBQSA-N
XLogP2.36
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 ≤ 52.36
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 (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol?
The IUPAC name of (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol (CID 170748515) is (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol.
What is the SMILES notation for (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol?
The canonical SMILES for (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol is C=C(/C=C(\C)OC(F)(F)F)[C@@H](C)O.
What is the InChIKey of (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol?
The InChIKey is SFKOHZTYYLJGAS-PTYLAXBQSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-5(7(3)12)4-6(2)13-8(9,10)11/h4,7,12H,1H2,2-3H3/b6-4+/t7-/m1/s1.
What are the key properties of (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol?
(E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol has a molecular weight of 196.17 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R)-3-methylidene-5-(trifluoromethoxy)hex-4-en-2-ol is sourced from PubChem (CID 170748515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).