3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene

C10H14F2O — CID 123168046

IUPAC3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
SMILESC=C(C)C(F)=C(F)C(OC)=C(C)C
InChIInChI=1S/C10H14F2O/c1-6(2)8(11)9(12)10(13-5)7(3)4/h1H2,2-5H3
InChIKeyGCFCBCHBLAGQNA-UHFFFAOYSA-N
MW188.22 g/mol
LogP3.65
Rot. Bonds3

About 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene

3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene (PubChem CID 123168046) has the molecular formula C10H14F2O and a molecular weight of 188.22 g/mol. Its IUPAC name is 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
PubChem CID123168046
Molecular FormulaC10H14F2O
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene
SMILESC=C(C)C(F)=C(F)C(OC)=C(C)C
InChIInChI=1S/C10H14F2O/c1-6(2)8(11)9(12)10(13-5)7(3)4/h1H2,2-5H3
InChIKeyGCFCBCHBLAGQNA-UHFFFAOYSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Lithium 1-methoxy-3,5-bis(trifluoromethyl)benzene-6-ide
CID 135082765
Lithium 1-methoxy-3,5-dimethylbenzene-4-ide
CID 14943724
1-Methyl-3-(trifluoromethoxy)cyclohexa-1,3-diene
CID 17952051
1-Methyl-4-(trifluoromethoxy)benzene-3,5-diide;undecakis(yttrium)
CID 20579981
2-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 21615684
Lithium 1-methoxy-4-(trifluoromethyl)benzene-5-ide
CID 57533427
Carbanide;1,3-dimethyl-5-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592186
Carbanide;2-fluoro-1,5-dimethyl-3-(trifluoromethoxy)benzene-4-ide;tungsten(2+)
CID 59592243
Carbanide;2,4-dimethyl-1-(trifluoromethoxy)benzene-5-ide;tungsten(2+)
CID 59592335
Carbanide;1-fluoro-3,5-dimethyl-2-(trifluoromethoxy)benzene-6-ide;tungsten(2+)
CID 59592343
(5E)-6-ethylidene-5-[(Z)-1-methoxybut-2-enylidene]-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 71122739
2-Methoxy-5-trifluoromethylphenyllithium
CID 86735139

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene?
The IUPAC name of 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene (CID 123168046) is 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene is C=C(C)C(F)=C(F)C(OC)=C(C)C.
What is the InChIKey of 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene?
The InChIKey is GCFCBCHBLAGQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2O/c1-6(2)8(11)9(12)10(13-5)7(3)4/h1H2,2-5H3.
What are the key properties of 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene?
3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene has a molecular weight of 188.22 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-5-methoxy-2,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 123168046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).