(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene

C8H11F3O — CID 142856937

IUPAC(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene
SMILESC=C/C=C(\OC)C(C)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-5-7(12-3)6(2)8(9,10)11/h4-6H,1H2,2-3H3/b7-5-
InChIKeyMJWIMCBWKUXYDC-ALCCZGGFSA-N
MW180.17 g/mol
LogP2.90
Rot. Bonds3

About (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene

(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene (PubChem CID 142856937) has the molecular formula C8H11F3O and a molecular weight of 180.17 g/mol. Its IUPAC name is (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene
PubChem CID142856937
Molecular FormulaC8H11F3O
Molecular Weight180.17 g/mol
Exact Mass180.08
IUPAC Name(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene
SMILESC=C/C=C(\OC)C(C)C(F)(F)F
InChIInChI=1S/C8H11F3O/c1-4-5-7(12-3)6(2)8(9,10)11/h4-6H,1H2,2-3H3/b7-5-
InChIKeyMJWIMCBWKUXYDC-ALCCZGGFSA-N
XLogP2.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 52.90
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

1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
1-Methoxy-6-(trifluoromethyl)cyclohexa-1,4-diene
CID 53942069
(5R)-2-fluoro-1-methoxy-5-methylcyclohexa-1,3-diene
CID 66580607
(5S)-5-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68330515
(6S)-6-methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 68348284
1-Methoxy-2-methyl-5-(trifluoromethyl)cyclohexa-1,3-diene
CID 70262540
6-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 77487276
(6R)-1-(difluoromethoxy)-6-methylcyclohexa-1,3-diene
CID 89339975
8-(Fluoromethoxy)-2,4-dimethyldeca-2,5,7-triene
CID 90998043
2-Methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
CID 91122464
3-(2,2-Difluoroethoxy)-9-methyldeca-3,5,6-triene
CID 91365851

Frequently Asked Questions

What is the IUPAC name of (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene?
The IUPAC name of (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene (CID 142856937) is (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene.
What is the SMILES notation for (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene?
The canonical SMILES for (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene is C=C/C=C(\OC)C(C)C(F)(F)F.
What is the InChIKey of (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene?
The InChIKey is MJWIMCBWKUXYDC-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H11F3O/c1-4-5-7(12-3)6(2)8(9,10)11/h4-6H,1H2,2-3H3/b7-5-.
What are the key properties of (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene?
(3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene has a molecular weight of 180.17 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-6,6,6-trifluoro-4-methoxy-5-methylhexa-1,3-diene is sourced from PubChem (CID 142856937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).