4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one

C7H10F2O2 — CID 78088571

IUPAC4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
SMILESCCOC=C(C)C(=O)C(F)F
InChIInChI=1S/C7H10F2O2/c1-3-11-4-5(2)6(10)7(8)9/h4,7H,3H2,1-2H3
InChIKeyPPZYULBBIROIDR-UHFFFAOYSA-N
MW164.15 g/mol
LogP1.76
Rot. Bonds4

About 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one

4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one (PubChem CID 78088571) has the molecular formula C7H10F2O2 and a molecular weight of 164.15 g/mol. Its IUPAC name is 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one.

Molecular Properties

Compound Name4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
PubChem CID78088571
Molecular FormulaC7H10F2O2
Molecular Weight164.15 g/mol
Exact Mass164.06
IUPAC Name4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one
SMILESCCOC=C(C)C(=O)C(F)F
InChIInChI=1S/C7H10F2O2/c1-3-11-4-5(2)6(10)7(8)9/h4,7H,3H2,1-2H3
InChIKeyPPZYULBBIROIDR-UHFFFAOYSA-N
XLogP1.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.15
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The IUPAC name of 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one (CID 78088571) is 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one.
What is the SMILES notation for 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The canonical SMILES for 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one is CCOC=C(C)C(=O)C(F)F.
What is the InChIKey of 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
The InChIKey is PPZYULBBIROIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2O2/c1-3-11-4-5(2)6(10)7(8)9/h4,7H,3H2,1-2H3.
What are the key properties of 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one?
4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one has a molecular weight of 164.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1,1-difluoro-3-methylbut-3-en-2-one is sourced from PubChem (CID 78088571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).