4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne

C9H10F2 — CID 123548874

IUPAC4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne
SMILESC#CC(C)=C(F)C(F)=C(C)C
InChIInChI=1S/C9H10F2/c1-5-7(4)9(11)8(10)6(2)3/h1H,2-4H3
InChIKeyYZSOVIVSFKYAGM-UHFFFAOYSA-N
MW156.17 g/mol
LogP3.13
Rot. Bonds1

About 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne

4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne (PubChem CID 123548874) has the molecular formula C9H10F2 and a molecular weight of 156.17 g/mol. Its IUPAC name is 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne.

Molecular Properties

Compound Name4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne
PubChem CID123548874
Molecular FormulaC9H10F2
Molecular Weight156.17 g/mol
Exact Mass156.08
IUPAC Name4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne
SMILESC#CC(C)=C(F)C(F)=C(C)C
InChIInChI=1S/C9H10F2/c1-5-7(4)9(11)8(10)6(2)3/h1H,2-4H3
InChIKeyYZSOVIVSFKYAGM-UHFFFAOYSA-N
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne?
The IUPAC name of 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne (CID 123548874) is 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne.
What is the SMILES notation for 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne?
The canonical SMILES for 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne is C#CC(C)=C(F)C(F)=C(C)C.
What is the InChIKey of 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne?
The InChIKey is YZSOVIVSFKYAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2/c1-5-7(4)9(11)8(10)6(2)3/h1H,2-4H3.
What are the key properties of 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne?
4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne has a molecular weight of 156.17 g/mol, XLogP of 3.13, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-3,6-dimethylhepta-3,5-dien-1-yne is sourced from PubChem (CID 123548874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).