(4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one

C11H15F3O3 — CID 139438893

IUPAC(4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one
SMILESCOC(/C=C\C(C)C(C)=O)=C(/C)OC(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-7(8(2)15)5-6-10(16-4)9(3)17-11(12,13)14/h5-7H,1-4H3/b6-5-,10-9-
InChIKeyQAPJKDAJCHQRMT-WBHJMADESA-N
MW252.23 g/mol
LogP3.18
Rot. Bonds5

About (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one

(4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one (PubChem CID 139438893) has the molecular formula C11H15F3O3 and a molecular weight of 252.23 g/mol. Its IUPAC name is (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one.

Molecular Properties

Compound Name(4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one
PubChem CID139438893
Molecular FormulaC11H15F3O3
Molecular Weight252.23 g/mol
Exact Mass252.10
IUPAC Name(4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one
SMILESCOC(/C=C\C(C)C(C)=O)=C(/C)OC(F)(F)F
InChIInChI=1S/C11H15F3O3/c1-7(8(2)15)5-6-10(16-4)9(3)17-11(12,13)14/h5-7H,1-4H3/b6-5-,10-9-
InChIKeyQAPJKDAJCHQRMT-WBHJMADESA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one?
The IUPAC name of (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one (CID 139438893) is (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one.
What is the SMILES notation for (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one?
The canonical SMILES for (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one is COC(/C=C\C(C)C(C)=O)=C(/C)OC(F)(F)F.
What is the InChIKey of (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one?
The InChIKey is QAPJKDAJCHQRMT-WBHJMADESA-N. The full InChI is InChI=1S/C11H15F3O3/c1-7(8(2)15)5-6-10(16-4)9(3)17-11(12,13)14/h5-7H,1-4H3/b6-5-,10-9-.
What are the key properties of (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one?
(4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one has a molecular weight of 252.23 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6Z)-6-methoxy-3-methyl-7-(trifluoromethoxy)octa-4,6-dien-2-one is sourced from PubChem (CID 139438893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).