(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal

C9H9F3O2 — CID 143962385

IUPAC(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal
SMILESC=C(C=O)/C=C(\C(=C)OC)C(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-6(5-13)4-8(7(2)14-3)9(10,11)12/h4-5H,1-2H2,3H3/b8-4+
InChIKeyPASPYKFRAVTKIT-XBXARRHUSA-N
MW206.16 g/mol
LogP2.39
Rot. Bonds4

About (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal

(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal (PubChem CID 143962385) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal
PubChem CID143962385
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal
SMILESC=C(C=O)/C=C(\C(=C)OC)C(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-6(5-13)4-8(7(2)14-3)9(10,11)12/h4-5H,1-2H2,3H3/b8-4+
InChIKeyPASPYKFRAVTKIT-XBXARRHUSA-N
XLogP2.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

(E)-4-fluoro-2-[(E)-1-methoxyprop-1-enyl]pent-2-enal
CID 88063959
6-(Difluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 89270344
2-Ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 91474359
(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
CID 123979399
(E,2E)-2-ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 132125655
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181
4-(1-Ethoxyethenyl)-3-fluorocyclohepta-1,3,6-triene-1-carbaldehyde
CID 143545325
(3E)-3-fluoro-5-methoxy-2-methylidenehexa-3,5-dienal
CID 144321574
(3E)-2-methylidene-4-(trifluoromethoxy)hexa-3,5-dienal;prop-1-ene
CID 144424997
(2E,3E)-5-hydroxy-2-(2-methoxyethylidene)-4-(trifluoromethyl)hexa-3,5-dienal
CID 147850337
(4E,6E)-2,2-difluoro-5,7-dimethoxy-3-methylideneocta-4,6-dienal
CID 142184664

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal?
The IUPAC name of (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal (CID 143962385) is (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal.
What is the SMILES notation for (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal?
The canonical SMILES for (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal is C=C(C=O)/C=C(\C(=C)OC)C(F)(F)F.
What is the InChIKey of (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal?
The InChIKey is PASPYKFRAVTKIT-XBXARRHUSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-6(5-13)4-8(7(2)14-3)9(10,11)12/h4-5H,1-2H2,3H3/b8-4+.
What are the key properties of (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal?
(3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal has a molecular weight of 206.16 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-2-methylidene-4-(trifluoromethyl)hexa-3,5-dienal is sourced from PubChem (CID 143962385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).