1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene

C6H8F2O — CID 91068957

IUPAC1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene
SMILESC=C(C)C(F)=C(F)OC
InChIInChI=1S/C6H8F2O/c1-4(2)5(7)6(8)9-3/h1H2,2-3H3
InChIKeyUMJNGWBQFZDOCE-UHFFFAOYSA-N
MW134.12 g/mol
LogP2.32
Rot. Bonds2

About 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene

1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene (PubChem CID 91068957) has the molecular formula C6H8F2O and a molecular weight of 134.12 g/mol. Its IUPAC name is 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene
PubChem CID91068957
Molecular FormulaC6H8F2O
Molecular Weight134.12 g/mol
Exact Mass134.05
IUPAC Name1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene
SMILESC=C(C)C(F)=C(F)OC
InChIInChI=1S/C6H8F2O/c1-4(2)5(7)6(8)9-3/h1H2,2-3H3
InChIKeyUMJNGWBQFZDOCE-UHFFFAOYSA-N
XLogP2.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.12
LogP ≤ 52.32
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 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene?
The IUPAC name of 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene (CID 91068957) is 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene.
What is the SMILES notation for 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene?
The canonical SMILES for 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene is C=C(C)C(F)=C(F)OC.
What is the InChIKey of 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene?
The InChIKey is UMJNGWBQFZDOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8F2O/c1-4(2)5(7)6(8)9-3/h1H2,2-3H3.
What are the key properties of 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene?
1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene has a molecular weight of 134.12 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-1-methoxy-3-methylbuta-1,3-diene is sourced from PubChem (CID 91068957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).