(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal

C8H9F3O — CID 59994318

IUPAC(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal
SMILESC/C=C(C=O)\C=C(/C)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-3-7(5-12)4-6(2)8(9,10)11/h3-5H,1-2H3/b6-4+,7-3+
InChIKeyHKTWVJHBKRWIDO-DVFLZCIWSA-N
MW178.15 g/mol
LogP2.64
Rot. Bonds2

About (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal

(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal (PubChem CID 59994318) has the molecular formula C8H9F3O and a molecular weight of 178.15 g/mol. Its IUPAC name is (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal.

Molecular Properties

Compound Name(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal
PubChem CID59994318
Molecular FormulaC8H9F3O
Molecular Weight178.15 g/mol
Exact Mass178.06
IUPAC Name(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal
SMILESC/C=C(C=O)\C=C(/C)C(F)(F)F
InChIInChI=1S/C8H9F3O/c1-3-7(5-12)4-6(2)8(9,10)11/h3-5H,1-2H3/b6-4+,7-3+
InChIKeyHKTWVJHBKRWIDO-DVFLZCIWSA-N
XLogP2.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4E,6E)-2,6-Dimethylocta-2,4,6-trienedial
CID 16129452
2,6-Dimethyldeca-2,4,6,8-tetraenedial
CID 71306353
2,4-Dimethyl-2E,4E-hexadienal
CID 11332459
3,5-Heptadienal, 2-ethylidene-6-methyl-
CID 572127
(2E,3Z)-2-Ethylidene-6-methyl-3,5-heptadienal
CID 5369968
2,4-Dimethyl-2,4-heptadienal
CID 5370090
(2Z,3E)-2-ethylidene-6-methylhepta-3,5-dienal
CID 102532162
2-Ethenylhex-2-enal
CID 163195894
2,4-Dimethylhepta-2,4-dienal
CID 572860
(e)-2,6-Dimethylhepta-2,5-dienal
CID 21416358
2,4-Dimethylhexa-2,4-dienal
CID 53962182
Dimethyloctatrienal
CID 54104985

Frequently Asked Questions

What is the IUPAC name of (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal?
The IUPAC name of (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal (CID 59994318) is (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal.
What is the SMILES notation for (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal?
The canonical SMILES for (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal is C/C=C(C=O)\C=C(/C)C(F)(F)F.
What is the InChIKey of (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal?
The InChIKey is HKTWVJHBKRWIDO-DVFLZCIWSA-N. The full InChI is InChI=1S/C8H9F3O/c1-3-7(5-12)4-6(2)8(9,10)11/h3-5H,1-2H3/b6-4+,7-3+.
What are the key properties of (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal?
(E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal has a molecular weight of 178.15 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2E)-2-ethylidene-5,5,5-trifluoro-4-methylpent-3-enal is sourced from PubChem (CID 59994318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).