2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene

C8H12F2O — CID 90367475

IUPAC2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)OCC(C)(F)F
InChIInChI=1S/C8H12F2O/c1-6(2)7(3)11-5-8(4,9)10/h1,3,5H2,2,4H3
InChIKeyHLRLKFPYTQITGY-UHFFFAOYSA-N
MW162.18 g/mol
LogP2.75
Rot. Bonds4

About 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene

2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene (PubChem CID 90367475) has the molecular formula C8H12F2O and a molecular weight of 162.18 g/mol. Its IUPAC name is 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene.

Molecular Properties

Compound Name2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene
PubChem CID90367475
Molecular FormulaC8H12F2O
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene
SMILESC=C(C)C(=C)OCC(C)(F)F
InChIInChI=1S/C8H12F2O/c1-6(2)7(3)11-5-8(4,9)10/h1,3,5H2,2,4H3
InChIKeyHLRLKFPYTQITGY-UHFFFAOYSA-N
XLogP2.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 52.75
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 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene?
The IUPAC name of 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene (CID 90367475) is 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene.
What is the SMILES notation for 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene?
The canonical SMILES for 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene is C=C(C)C(=C)OCC(C)(F)F.
What is the InChIKey of 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene?
The InChIKey is HLRLKFPYTQITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O/c1-6(2)7(3)11-5-8(4,9)10/h1,3,5H2,2,4H3.
What are the key properties of 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene?
2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene has a molecular weight of 162.18 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoropropoxy)-3-methylbuta-1,3-diene is sourced from PubChem (CID 90367475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).