(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene

C9H12F2 — CID 134447442

IUPAC(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene
SMILESC=C/C(C)=C/C=C(\C)C(F)F
InChIInChI=1S/C9H12F2/c1-4-7(2)5-6-8(3)9(10)11/h4-6,9H,1H2,2-3H3/b7-5+,8-6+
InChIKeyQGKQBTLYZIXMHH-KQQUZDAGSA-N
MW158.19 g/mol
LogP3.33
Rot. Bonds3

About (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene

(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene (PubChem CID 134447442) has the molecular formula C9H12F2 and a molecular weight of 158.19 g/mol. Its IUPAC name is (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene
PubChem CID134447442
Molecular FormulaC9H12F2
Molecular Weight158.19 g/mol
Exact Mass158.09
IUPAC Name(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene
SMILESC=C/C(C)=C/C=C(\C)C(F)F
InChIInChI=1S/C9H12F2/c1-4-7(2)5-6-8(3)9(10)11/h4-6,9H,1H2,2-3H3/b7-5+,8-6+
InChIKeyQGKQBTLYZIXMHH-KQQUZDAGSA-N
XLogP3.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.19
LogP ≤ 53.33
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 (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene?
The IUPAC name of (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene (CID 134447442) is (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene.
What is the SMILES notation for (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene?
The canonical SMILES for (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene is C=C/C(C)=C/C=C(\C)C(F)F.
What is the InChIKey of (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene?
The InChIKey is QGKQBTLYZIXMHH-KQQUZDAGSA-N. The full InChI is InChI=1S/C9H12F2/c1-4-7(2)5-6-8(3)9(10)11/h4-6,9H,1H2,2-3H3/b7-5+,8-6+.
What are the key properties of (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene?
(3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene has a molecular weight of 158.19 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-7,7-difluoro-3,6-dimethylhepta-1,3,5-triene is sourced from PubChem (CID 134447442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).