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

C9H13F3O — CID 144800805

IUPAC(3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene
SMILESC=C/C=C(\OC)C(C)(C)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-5-6-7(13-4)8(2,3)9(10,11)12/h5-6H,1H2,2-4H3/b7-6-
InChIKeyZZBOJNIOCOZTTP-SREVYHEPSA-N
MW194.20 g/mol
LogP3.29
Rot. Bonds3

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

(3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene (PubChem CID 144800805) has the molecular formula C9H13F3O and a molecular weight of 194.20 g/mol. Its IUPAC name is (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene.

Molecular Properties

Compound Name(3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene
PubChem CID144800805
Molecular FormulaC9H13F3O
Molecular Weight194.20 g/mol
Exact Mass194.09
IUPAC Name(3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene
SMILESC=C/C=C(\OC)C(C)(C)C(F)(F)F
InChIInChI=1S/C9H13F3O/c1-5-6-7(13-4)8(2,3)9(10,11)12/h5-6H,1H2,2-4H3/b7-6-
InChIKeyZZBOJNIOCOZTTP-SREVYHEPSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene?
The IUPAC name of (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene (CID 144800805) is (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene.
What is the SMILES notation for (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene?
The canonical SMILES for (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene is C=C/C=C(\OC)C(C)(C)C(F)(F)F.
What is the InChIKey of (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene?
The InChIKey is ZZBOJNIOCOZTTP-SREVYHEPSA-N. The full InChI is InChI=1S/C9H13F3O/c1-5-6-7(13-4)8(2,3)9(10,11)12/h5-6H,1H2,2-4H3/b7-6-.
What are the key properties of (3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene?
(3Z)-6,6,6-trifluoro-4-methoxy-5,5-dimethylhexa-1,3-diene has a molecular weight of 194.20 g/mol, XLogP of 3.29, 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-5,5-dimethylhexa-1,3-diene is sourced from PubChem (CID 144800805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).