(Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal

C8H11F3O — CID 89062198

IUPAC(Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal
SMILESC/C=C\C(C=O)(CC)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-3-5-7(4-2,6-12)8(9,10)11/h3,5-6H,4H2,1-2H3/b5-3-
InChIKeyURMMFKPIJMVUGC-HYXAFXHYSA-N
MW180.17 g/mol
LogP2.72
Rot. Bonds3

About (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal

(Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal (PubChem CID 89062198) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal.

Molecular Properties

Compound Name(Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal
PubChem CID89062198
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal
SMILESC/C=C\C(C=O)(CC)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-3-5-7(4-2,6-12)8(9,10)11/h3,5-6H,4H2,1-2H3/b5-3-
InChIKeyURMMFKPIJMVUGC-HYXAFXHYSA-N
XLogP2.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal?
The IUPAC name of (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal (CID 89062198) is (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal.
What is the SMILES notation for (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal?
The canonical SMILES for (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal is C/C=C\C(C=O)(CC)C(F)(F)F.
What is the InChIKey of (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal?
The InChIKey is URMMFKPIJMVUGC-HYXAFXHYSA-N. The full InChI is InChI=1S/C8H11F3O/c1-3-5-7(4-2,6-12)8(9,10)11/h3,5-6H,4H2,1-2H3/b5-3-.
What are the key properties of (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal?
(Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal has a molecular weight of 180.17 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-ethyl-2-(trifluoromethyl)pent-3-enal is sourced from PubChem (CID 89062198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).