(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene

C13H18F6O — CID 134172263

IUPAC(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene
SMILESCOC(C)/C(C)=C/C(=C\CC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O/c1-8(10(3)20-4)7-11(13(17,18)19)6-5-9(2)12(14,15)16/h6-7,9-10H,5H2,1-4H3/b8-7+,11-6+
InChIKeyGUGPZMJYOLSFCL-AHMRAIAHSA-N
MW304.27 g/mol
LogP5.04
Rot. Bonds5

About (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene

(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene (PubChem CID 134172263) has the molecular formula C13H18F6O and a molecular weight of 304.27 g/mol. Its IUPAC name is (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene.

Molecular Properties

Compound Name(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene
PubChem CID134172263
Molecular FormulaC13H18F6O
Molecular Weight304.27 g/mol
Exact Mass304.13
IUPAC Name(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene
SMILESCOC(C)/C(C)=C/C(=C\CC(C)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O/c1-8(10(3)20-4)7-11(13(17,18)19)6-5-9(2)12(14,15)16/h6-7,9-10H,5H2,1-4H3/b8-7+,11-6+
InChIKeyGUGPZMJYOLSFCL-AHMRAIAHSA-N
XLogP5.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.27
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene?
The IUPAC name of (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene (CID 134172263) is (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene.
What is the SMILES notation for (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene?
The canonical SMILES for (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene is COC(C)/C(C)=C/C(=C\CC(C)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene?
The InChIKey is GUGPZMJYOLSFCL-AHMRAIAHSA-N. The full InChI is InChI=1S/C13H18F6O/c1-8(10(3)20-4)7-11(13(17,18)19)6-5-9(2)12(14,15)16/h6-7,9-10H,5H2,1-4H3/b8-7+,11-6+.
What are the key properties of (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene?
(3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene has a molecular weight of 304.27 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-9,9,9-trifluoro-2-methoxy-3,8-dimethyl-5-(trifluoromethyl)nona-3,5-diene is sourced from PubChem (CID 134172263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).