3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane

C28H65F3 — CID 159617675

IUPAC3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane
SMILESC.C.C.C.C.C.C.C.CC(C)C=C(F)C=C(F)C(C)C.CC(C)C=CC=C(F)C(C)C
InChIInChI=1S/C10H16F2.C10H17F.8CH4/c1-7(2)5-9(11)6-10(12)8(3)4;1-8(2)6-5-7-10(11)9(3)4;;;;;;;;/h5-8H,1-4H3;5-9H,1-4H3;8*1H4
InChIKeyMNMIJNDJOVGKJY-UHFFFAOYSA-N
MW458.82 g/mol
LogP12.80
Rot. Bonds6

About 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane

3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane (PubChem CID 159617675) has the molecular formula C28H65F3 and a molecular weight of 458.82 g/mol. Its IUPAC name is 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane.

Molecular Properties

Compound Name3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane
PubChem CID159617675
Molecular FormulaC28H65F3
Molecular Weight458.82 g/mol
Exact Mass458.50
IUPAC Name3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane
SMILESC.C.C.C.C.C.C.C.CC(C)C=C(F)C=C(F)C(C)C.CC(C)C=CC=C(F)C(C)C
InChIInChI=1S/C10H16F2.C10H17F.8CH4/c1-7(2)5-9(11)6-10(12)8(3)4;1-8(2)6-5-7-10(11)9(3)4;;;;;;;;/h5-8H,1-4H3;5-9H,1-4H3;8*1H4
InChIKeyMNMIJNDJOVGKJY-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.82
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane?
The IUPAC name of 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane (CID 159617675) is 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane.
What is the SMILES notation for 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane?
The canonical SMILES for 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane is C.C.C.C.C.C.C.C.CC(C)C=C(F)C=C(F)C(C)C.CC(C)C=CC=C(F)C(C)C.
What is the InChIKey of 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane?
The InChIKey is MNMIJNDJOVGKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2.C10H17F.8CH4/c1-7(2)5-9(11)6-10(12)8(3)4;1-8(2)6-5-7-10(11)9(3)4;;;;;;;;/h5-8H,1-4H3;5-9H,1-4H3;8*1H4.
What are the key properties of 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane?
3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane has a molecular weight of 458.82 g/mol, XLogP of 12.80, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2,7-dimethylocta-3,5-diene;3-fluoro-2,7-dimethylocta-3,5-diene;methane is sourced from PubChem (CID 159617675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).