(E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile

C8H10F3NO2 — CID 97136645

IUPAC(E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile
SMILESCCO/C(O)=C/[C@@H](CC#N)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-2-14-7(13)5-6(3-4-12)8(9,10)11/h5-6,13H,2-3H2,1H3/b7-5+/t6-/m1/s1
InChIKeyJVUAQKZGURYUMF-LUFONEFESA-N
MW209.17 g/mol
LogP2.51
Rot. Bonds4

About (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile

(E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile (PubChem CID 97136645) has the molecular formula C8H10F3NO2 and a molecular weight of 209.17 g/mol. Its IUPAC name is (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile.

Molecular Properties

Compound Name(E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile
PubChem CID97136645
Molecular FormulaC8H10F3NO2
Molecular Weight209.17 g/mol
Exact Mass209.07
IUPAC Name(E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile
SMILESCCO/C(O)=C/[C@@H](CC#N)C(F)(F)F
InChIInChI=1S/C8H10F3NO2/c1-2-14-7(13)5-6(3-4-12)8(9,10)11/h5-6,13H,2-3H2,1H3/b7-5+/t6-/m1/s1
InChIKeyJVUAQKZGURYUMF-LUFONEFESA-N
XLogP2.51
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.17
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-ethoxypent-1-ene-1,3-diol
CID 162291132
ethyl 2-(cyanomethyl)-3-methylbutanoate
CID 134955615
(1Z,5Z)-1,6-diethoxyhexa-1,5-diene-1,6-diol
CID 50897516
ethyl 3-amino-3-cyanopropanoate;2,2,2-trifluoroacetic acid
CID 139023956
ethyl (3R)-4-cyano-3-methoxybutanoate
CID 90295827
4,4,4-trifluoro-3-methylbutanenitrile
CID 83681754
ethyl (3R)-4-cyano-3-hydroxybutanoate
CID 2733879
(E)-4-ethoxy-1,1,1-trifluoro-4-hydroxybut-3-en-2-one;bis(propan-2-ol);zirconium
CID 21022158
ethyl 2-(cyanomethyl)decanoate
CID 141068324
ethyl 3-(cyanomethyl)-2,2-difluoro-4-phenoxybutanoate
CID 46177420
ethyl (E,2S,6R)-7-cyano-2,4,6-trimethylhept-4-enoate
CID 134963557
ethyl (2S,3S)-2-cyano-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 101049295

Frequently Asked Questions

What is the IUPAC name of (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile?
The IUPAC name of (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile (CID 97136645) is (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile.
What is the SMILES notation for (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile?
The canonical SMILES for (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile is CCO/C(O)=C/[C@@H](CC#N)C(F)(F)F.
What is the InChIKey of (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile?
The InChIKey is JVUAQKZGURYUMF-LUFONEFESA-N. The full InChI is InChI=1S/C8H10F3NO2/c1-2-14-7(13)5-6(3-4-12)8(9,10)11/h5-6,13H,2-3H2,1H3/b7-5+/t6-/m1/s1.
What are the key properties of (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile?
(E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile has a molecular weight of 209.17 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R)-5-ethoxy-5-hydroxy-3-(trifluoromethyl)pent-4-enenitrile is sourced from PubChem (CID 97136645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).