(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal

C9H9F3O2 — CID 155598831

IUPAC(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C/C)OC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-6H,2H2,1H3/b5-4-,8-3+
InChIKeyQJHZVGTULRXVNW-UEQFWHKLSA-N
MW206.16 g/mol
LogP2.74
Rot. Bonds4

About (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal

(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal (PubChem CID 155598831) has the molecular formula C9H9F3O2 and a molecular weight of 206.16 g/mol. Its IUPAC name is (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal.

Molecular Properties

Compound Name(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal
PubChem CID155598831
Molecular FormulaC9H9F3O2
Molecular Weight206.16 g/mol
Exact Mass206.06
IUPAC Name(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal
SMILESC=C(/C=C\C(C=O)=C/C)OC(F)(F)F
InChIInChI=1S/C9H9F3O2/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-6H,2H2,1H3/b5-4-,8-3+
InChIKeyQJHZVGTULRXVNW-UEQFWHKLSA-N
XLogP2.74
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 ≤ 52.74
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
4-(Difluoromethoxy)-3-ethoxycyclohexa-1,5-diene-1-carbaldehyde
CID 123821868
(E,2E)-2-(2-methoxyethylidene)-5-oxo-4-(trifluoromethyl)hex-3-enal
CID 123979399
3-(2-Fluoropropan-2-yloxy)cyclohepta-1,3,5-triene-1-carbaldehyde
CID 130285568
(E,2E)-2-ethylidene-3-(trifluoromethoxy)pent-3-enal
CID 132125655
4-(3,4-Difluorobutoxy)-3-fluorocyclohepta-1,3,5-triene-1-carbaldehyde
CID 134549351
(3Z)-6-methyl-2-methylidene-5-(4,4,4-trifluorobutoxy)hepta-3,5-dienal
CID 134549422
(3E,5Z)-7-(1-fluoropropoxy)-3-methylocta-3,5,7-trien-2-one
CID 135190287
4-Methyl-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carbaldehyde
CID 138734373
2-Methoxy-4-(trifluoromethyl)cyclohepta-1,3,6-triene-1-carbaldehyde
CID 142176181

Frequently Asked Questions

What is the IUPAC name of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal?
The IUPAC name of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal (CID 155598831) is (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal.
What is the SMILES notation for (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal?
The canonical SMILES for (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal is C=C(/C=C\C(C=O)=C/C)OC(F)(F)F.
What is the InChIKey of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal?
The InChIKey is QJHZVGTULRXVNW-UEQFWHKLSA-N. The full InChI is InChI=1S/C9H9F3O2/c1-3-8(6-13)5-4-7(2)14-9(10,11)12/h3-6H,2H2,1H3/b5-4-,8-3+.
What are the key properties of (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal?
(2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal has a molecular weight of 206.16 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3Z)-2-ethylidene-5-(trifluoromethoxy)hexa-3,5-dienal is sourced from PubChem (CID 155598831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).